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tert-butyl 2,4-dichloro-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
tert-butyl 2,4-dichloro-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate ID: AN-27379
CAS:781612-89-3
Supplier:AN PharmaTech Co Ltd

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SMILES:Clc1nc(Cl)nc2CCN(CCc12)C(=O)OC(C)(C)C	25067301
FORMULA: C13H17Cl2N3O2
MASS: 318.1990
EXACT MASS: 317.0697822
INTERATOMIC DISTANCES

             Cl   1     Cl   2      O   3      O   4      N   5      N   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
  Cl   2    3.5398     0.0000 
   O   3    5.4153     6.3567     0.0000 
   O   4    4.7200     6.6298     1.7320     0.0000 
   N   5    3.6855     4.9615     1.7320     1.7320     0.0000 
   N   6    3.0692     1.7701     4.5877     4.9629     3.2535     0.0000 
   N   7    1.7702     1.7701     5.6630     5.5014     4.0244     1.8000 
   C   8    2.8723     4.8218     2.6196     1.9342     1.0000     3.2822 
   C   9    3.9475     4.4225     1.9342     2.6196     1.0000     2.6541 
   C  10    1.8973     4.0603     3.5241     2.9202     1.8019     2.7323 
   C  11    3.5698     3.4473     2.9202     3.5241     1.8019     1.6782 
   C  12    1.7702     3.0693     3.9353     3.7087     2.2469     1.7760 
   C  13    2.6838     2.7152     3.7087     3.9353     2.2469     1.0416 
   C  14    6.2827     7.3564     1.0000     2.0000     2.6457     5.5871 
   C  15    4.5529     5.9436     1.0000     1.0000     1.0000     4.2136 
   C  16    7.1846     8.3562     2.0000     2.6457     3.6055     6.5868 
   C  17    6.8024     7.4027     1.4142     2.9093     3.1196     5.6461 
   C  18    5.8882     7.4453     1.4142     1.2393     2.5036     5.7056 
   C  19    1.0000     2.7151     4.9630     4.5877     3.2535     2.0693 
   C  20    2.7152     1.0000     5.5014     5.6630     4.0244     1.0416 
   H  21    2.6886     5.1011     3.0721     2.0418     1.5817     3.6820 
   H  22    3.3930     5.4323     2.3229     1.3406     1.0528     3.8595 
   H  23    4.4685     5.0253     1.3406     2.3229     1.0528     3.2552 
   H  24    4.4279     4.4486     2.0418     3.0720     1.5816     2.6949 
   H  25    1.2908     3.8975     4.1427     3.4542     2.4220     2.8096 
   H  26    1.9651     4.5961     3.6690     2.7631     2.0319     3.3411 
   H  27    4.1894     3.7727     2.7631     3.6690     2.0319     2.0498 
   H  28    3.7357     3.0007     3.4542     4.1427     2.4219     1.2824 
   H  29    6.9574     8.3909     2.0939     2.2883     3.5086     6.6317 
   H  30    7.7558     8.9761     2.6200     3.1407     4.2100     7.2066 
   H  31    7.4565     8.3675     2.0939     3.0874     3.8024     6.6001 
   H  32    7.3190     8.0190     1.9038     3.1762     3.6354     6.2601 
   H  33    7.1759     7.4986     1.9038     3.4980     3.5256     5.7701 
   H  34    6.3045     6.7871     1.0698     2.7583     2.6488     5.0337 
   H  35    5.3051     6.8335     1.0698     0.8248     1.8848     5.1003 
   H  36    5.7182     7.5666     1.9038     1.0063     2.6112     5.8640 
   H  37    6.4781     8.0584     1.9038     1.7777     3.1229     6.3137 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    3.5770     0.0000 
   C   9    3.8304     1.8020     0.0000 
   C  10    2.6512     1.0000     2.2470     0.0000 
   C  11    3.0609     2.2470     1.0000     2.2470     0.0000 
   C  12    1.8001     1.8019     2.2470     1.0000     1.8019     0.0000 
   C  13    2.0693     2.2470     1.8019     1.8019     1.0000     1.0000 
   C  14    6.6371     3.4249     2.9341     4.3860     3.9173     4.8855 
   C  15    5.0177     1.6935     1.6935     2.6579     2.6579     3.2295 
   C  16    7.6179     4.3125     3.9341     5.2966     4.9155     5.8523 
   C  17    6.9155     4.0329     3.0885     4.9210     3.9787     5.2535 
   C  18    6.5021     3.0325     3.1111     4.0321     4.1061     4.7049 
   C  19    1.0416     2.6541     3.2822     1.6782     2.7324     1.0417 
   C  20    1.0416     3.8304     3.5770     3.0609     2.6512     2.0693 
   H  21    3.6947     0.6200     2.4220     1.0528     2.8185     2.0319 
   H  22    4.1933     0.6200     2.0319     1.5817     2.6778     2.4219 
   H  23    4.4439     2.0319     0.6200     2.6778     1.5817     2.8184 
   H  24    4.1011     2.4219     0.6199     2.8184     1.0528     2.6777 
   H  25    2.3186     1.5817     2.8185     0.6201     2.6778     1.0529 
   H  26    3.0783     1.0528     2.6778     0.6200     2.8185     1.5816 
   H  27    3.6028     2.6778     1.0528     2.8185     0.6200     2.4219 
   H  28    2.9192     2.8184     1.5816     2.6778     0.6200     2.0318 
   H  29    7.5297     4.0977     3.9881     5.0963     4.9866     5.7393 
   H  30    8.2283     4.8847     4.5540     5.8759     5.5348     6.4568 
   H  31    7.7548     4.6014     3.9772     5.5593     4.9222     6.0272 
   H  32    7.5005     4.5041     3.6826     5.4265     4.5893     5.8138 
   H  33    7.1532     4.4810     3.3347     5.3205     4.1395     5.5604 
   H  34    6.3373     3.6070     2.5071     4.4445     3.3716     4.7083 
   H  35    5.8833     2.4377     2.5348     3.4344     3.5210     4.0870 
   H  36    6.4948     2.9376     3.3685     3.9262     4.3363     4.6975 
   H  37    7.1211     3.6357     3.7015     4.6356     4.7001     5.3232 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.7049     0.0000 
   C  15    3.2295     1.7320     0.0000 
   C  16    5.7024     1.0000     2.6457     0.0000 
   C  17    4.8855     1.0000     2.3942     1.4142     0.0000 
   C  18    4.7333     1.0000     1.5060     1.4142     2.0000     0.0000 
   C  19    1.7761     5.8992     4.2136     6.8534     6.2930     5.6568 
   C  20    1.8001     6.4998     5.0177     7.4985     6.6285     6.5235 
   H  21    2.6778     3.7823     2.0903     4.6014     4.4810     3.2452 
   H  22    2.8184     3.0091     1.3294     3.8358     3.7235     2.4990 
   H  23    2.4219     2.3358     1.3294     3.3339     2.4719     2.6080 
   H  24    2.0318     3.0061     2.0903     3.9880     2.9541     3.3685 
   H  25    2.0319     4.9950     3.2639     5.8938     5.5409     4.6041 
   H  26    2.4219     4.4431     2.7218     5.2934     5.0830     3.9553 
   H  27    1.5816     3.7302     2.7218     4.7110     3.6444     4.0677 
   H  28    1.0528     4.4405     3.2639     5.4319     4.4080     4.6911 
   H  29    5.6963     1.1766     2.5121     0.6200     1.9038     1.0698 
   H  30    6.3212     1.6200     3.2380     0.6200     1.9038     1.9038 
   H  31    5.7754     1.1766     2.9083     0.6200     1.0698     1.9038 
   H  32    5.4835     1.1766     2.8242     1.0698     0.6200     2.0939 
   H  33    5.0937     1.6200     2.9035     1.9038     0.6200     2.6200 
   H  34    4.2937     1.1766     2.0631     1.9038     0.6200     2.0939 
   H  35    4.1197     1.1766     0.8901     1.9038     2.0939     0.6200 
   H  36    4.8553     1.6200     1.6788     1.9038     2.6200     0.6200 
   H  37    5.3483     1.1766     2.1242     1.0698     2.0939     0.6200 

              C  19      C  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.8001     0.0000 
   H  21    2.6949     4.1011     0.0000 
   H  22    3.2552     4.4439     0.7732     0.0000 
   H  23    3.8596     4.1933     2.6303     2.0778     0.0000 
   H  24    3.6820     3.6946     3.0419     2.6302     0.7731     0.0000 
   H  25    1.2824     2.9192     1.4597     2.1173     3.2800     3.3642 
   H  26    2.0497     3.6028     0.7240     1.4597     3.0201     3.2799 
   H  27    3.3411     3.0783     3.2800     3.0201     1.4597     0.7241 
   H  28    2.8096     2.3186     3.3642     3.2799     2.1173     1.4597 
   H  29    6.7080     7.4956     4.3125     3.5687     3.4225     4.1353 
   H  30    7.4511     8.1179     5.1416     4.3848     3.9532     4.6007 
   H  31    7.0506     7.5525     4.9515     4.1785     3.3593     3.9341 
   H  32    6.8492     7.2367     4.9094     4.1397     3.0632     3.5706 
   H  33    6.6017     6.7816     4.9663     4.2250     2.7423     3.0886 
   H  34    5.7499     6.0227     4.1019     3.3705     1.8990     2.3395 
   H  35    5.0456     5.9070     2.6978     1.9341     2.0731     2.8448 
   H  36    5.5916     6.6146     3.0325     2.3468     2.9395     3.7125 
   H  37    6.2696     7.1407     3.8150     3.0851     3.1741     3.9203 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.7732     0.0000 
   H  27    3.2800     3.3642     0.0000 
   H  28    3.0201     3.2799     0.7732     0.0000 
   H  29    5.6723     5.0245     4.8570     5.5397     0.0000 
   H  30    6.4660     5.8445     5.3227     6.0480     0.8768     0.0000 
   H  31    6.1699     5.6182     4.6439     5.3937     1.2400     0.8768 
   H  32    6.0444     5.5439     4.2638     5.0262     1.6640     1.4142 
   H  33    5.9391     5.5336     3.7275     4.5007     2.4531     2.2910 
   H  34    5.0634     4.6592     3.0254     3.7904     2.2910     2.4531 
   H  35    4.0167     3.3935     3.5238     4.1162     1.6640     2.4531 
   H  36    4.4582     3.7563     4.3798     4.9426     1.4142     2.2910 
   H  37    5.1990     4.5324     4.6308     5.2763     0.5374     1.4142 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.5374     0.0000 
   H  33    1.4142     0.8768     0.0000 
   H  34    1.6640     1.2400     0.8768     0.0000 
   H  35    2.2910     2.3532     2.6924     2.0000     0.0000 
   H  36    2.4531     2.6924     3.2400     2.6924     0.8768     0.0000 
   H  37    1.6640     2.0000     2.6924     2.3532     1.2400     0.8768 

              H  37
              -----------
   H  37    0.0000 



ATOMIC CHARGES
  Cl   1   -0.0615687588
  Cl   2   -0.0410070175
   O   3   -0.4445312859
   O   4   -0.2262372975
   N   5   -0.2667490557
   N   6   -0.2219950362
   N   7   -0.2054917541
   C   8    0.0219344295
   C   9    0.0232178075
   C  10   -0.0071433641
   C  11    0.0059968553
   C  12    0.0123515659
   C  13    0.0520746121
   C  14    0.1067898913
   C  15    0.4033794527
   C  16   -0.0253133083
   C  17   -0.0253133083
   C  18   -0.0253133083
   C  19    0.1373531104
   C  20    0.2243033283
   H  21    0.0468676266
   H  22    0.0468676266
   H  23    0.0469141193
   H  24    0.0469141193
   H  25    0.0329877787
   H  26    0.0329877787
   H  27    0.0343594016
   H  28    0.0343594016
   H  29    0.0267782877
   H  30    0.0267782877
   H  31    0.0267782877
   H  32    0.0267782877
   H  33    0.0267782877
   H  34    0.0267782877
   H  35    0.0267782877
   H  36    0.0267782877
   H  37    0.0267782877


BOND ANGLES
  14    3   15   C3   O3   C2    120.001
   8    5    9   C3  Nam   C3    128.571
   8    5   15   C3  Nam   C2    115.714
   9    5   15   C3  Nam   C2    115.714
  13    6   20  Car  Nar  Car    119.563
  19    7   20  Car  Nar  Car    119.563
   5    8   10  Nam   C3   C3    128.571
   5    8   21  Nam   C3   HC    154.286
   5    8   22  Nam   C3   HC     77.136
  10    8   21   C3   C3   HC     77.144
  10    8   22   C3   C3   HC    154.293
  21    8   22   HC   C3   HC     77.149
   5    9   11  Nam   C3   C3    128.571
   5    9   23  Nam   C3   HC     77.136
   5    9   24  Nam   C3   HC    154.286
  11    9   23   C3   C3   HC    154.293
  11    9   24   C3   C3   HC     77.144
  23    9   24   HC   C3   HC     77.149
   8   10   12   C3   C3  Car    128.571
   8   10   25   C3   C3   HC    154.286
   8   10   26   C3   C3   HC     77.143
  12   10   25  Car   C3   HC     77.143
  12   10   26  Car   C3   HC    154.287
  25   10   26   HC   C3   HC     77.143
   9   11   13   C3   C3  Car    128.571
   9   11   27   C3   C3   HC     77.143
   9   11   28   C3   C3   HC    154.293
  13   11   27  Car   C3   HC    154.287
  13   11   28  Car   C3   HC     77.136
  27   11   28   HC   C3   HC     77.151
  10   12   13   C3  Car  Car    128.573
  10   12   19   C3  Car  Car    110.543
  13   12   19  Car  Car  Car    120.884
   6   13   11  Nar  Car   C3    110.548
   6   13   12  Nar  Car  Car    120.879
  11   13   12   C3  Car  Car    128.573
   3   14   16   O3   C3   C3    179.974
   3   14   17   O3   C3   C3     90.000
   3   14   18   O3   C3   C3     90.000
  16   14   17   C3   C3   C3     90.000
  16   14   18   C3   C3   C3     90.000
  17   14   18   C3   C3   C3    179.974
   3   15    4   O3   C2   O2    119.999
   3   15    5   O3   C2  Nam    120.001
   4   15    5   O2   C2  Nam    120.001
  14   16   29   C3   C3   HC     90.000
  14   16   30   C3   C3   HC    179.974
  14   16   31   C3   C3   HC     90.000
  29   16   30   HC   C3   HC     90.000
  29   16   31   HC   C3   HC    179.974
  30   16   31   HC   C3   HC     90.000
  14   17   32   C3   C3   HC     90.000
  14   17   33   C3   C3   HC    179.974
  14   17   34   C3   C3   HC     90.000
  32   17   33   HC   C3   HC     90.000
  32   17   34   HC   C3   HC    179.974
  33   17   34   HC   C3   HC     90.000
  14   18   35   C3   C3   HC     90.000
  14   18   36   C3   C3   HC    179.974
  14   18   37   C3   C3   HC     90.000
  35   18   36   HC   C3   HC     90.000
  35   18   37   HC   C3   HC    179.974
  36   18   37   HC   C3   HC     90.000
   1   19    7   Cl  Car  Nar    120.227
   1   19   12   Cl  Car  Car    120.219
   7   19   12  Nar  Car  Car    119.554
   2   20    6   Cl  Car  Nar    120.223
   2   20    7   Cl  Car  Nar    120.219
   6   20    7  Nar  Car  Nar    119.558


TORSION ANGLES
  15    3   14   16    180.000
  15    3   14   17    179.974
  15    3   14   18      0.026
  14    3   15    4      0.026
  14    3   15    5    179.974
   9    5    8   10      0.026
   9    5    8   21    179.974
   9    5    8   22    179.974
  15    5    8   10    179.974
  15    5    8   21      0.026
  15    5    8   22      0.026
   8    5    9   11      0.026
   8    5    9   23    179.974
   8    5    9   24    179.974
  15    5    9   11    179.974
  15    5    9   23      0.026
  15    5    9   24      0.026
   8    5   15    3    179.974
   8    5   15    4      0.026
   9    5   15    3      0.026
   9    5   15    4    179.974
  20    6   13   11    179.974
  20    6   13   12      0.026
  13    6   20    2    179.974
  13    6   20    7      0.026
  20    7   19    1    179.974
  20    7   19   12      0.026
  19    7   20    2    179.974
  19    7   20    6      0.026
   5    8   10   12      0.026
   5    8   10   25    179.974
   5    8   10   26    179.974
  21    8   10   12    179.974
  21    8   10   25      0.026
  21    8   10   26      0.026
  22    8   10   12    179.974
  22    8   10   25      0.026
  22    8   10   26      0.026
   5    9   11   13      0.026
   5    9   11   27    179.974
   5    9   11   28    179.974
  23    9   11   13    179.974
  23    9   11   27      0.026
  23    9   11   28      0.026
  24    9   11   13    179.974
  24    9   11   27      0.026
  24    9   11   28      0.026
   8   10   12   13      0.026
   8   10   12   19    179.974
  25   10   12   13    179.974
  25   10   12   19      0.026
  26   10   12   13    179.974
  26   10   12   19      0.026
   9   11   13    6    179.974
   9   11   13   12      0.026
  27   11   13    6      0.026
  27   11   13   12    179.974
  28   11   13    6      0.026
  28   11   13   12    179.974
  10   12   13    6    179.974
  10   12   13   11      0.026
  19   12   13    6      0.026
  19   12   13   11    179.974
  10   12   19    1      0.026
  10   12   19    7    179.974
  13   12   19    1    179.974
  13   12   19    7      0.026
   3   14   16   29    180.000
   3   14   16   30    180.000
   3   14   16   31    180.000
  17   14   16   29    179.974
  17   14   16   30    180.000
  17   14   16   31      0.026
  18   14   16   29      0.026
  18   14   16   30    180.000
  18   14   16   31    179.974
   3   14   17   32    179.974
   3   14   17   33    180.000
   3   14   17   34      0.026
  16   14   17   32      0.026
  16   14   17   33    180.000
  16   14   17   34    179.974
  18   14   17   32    180.000
  18   14   17   33    180.000
  18   14   17   34    180.000
   3   14   18   35      0.026
   3   14   18   36    180.000
   3   14   18   37    179.974
  16   14   18   35    179.974
  16   14   18   36    180.000
  16   14   18   37      0.026
  17   14   18   35    180.000
  17   14   18   36    180.000
  17   14   18   37    180.000