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methyl 2-[4,6-dichloro-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate
methyl 2-[4,6-dichloro-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate ID: AN-27377
CAS:780763-92-0
Supplier:AN PharmaTech Co Ltd

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SMILES:Clc1nc(nc(Cl)c1CC(=O)OC)Cc1ccc([N+](=O)[O-])cc1	50878583
FORMULA: C14H11Cl2N3O4
MASS: 356.1608
EXACT MASS: 355.0126612
INTERATOMIC DISTANCES

             Cl   1     Cl   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
  Cl   2    3.4641     0.0000 
   O   3    2.6458     3.6055     0.0000 
   O   4    1.0001     3.6056     1.7320     0.0000 
   O   5    7.9372     6.2450     9.5394     8.7178     0.0000 
   O   6    7.5498     5.1962     8.7178     8.1854     1.7320     0.0000 
   N   7    1.7320     3.0000     4.0000     2.6458     6.2450     6.0000 
   N   8    2.9999     1.7320     4.3589     3.6055     5.1962     4.5826 
   N   9    7.2111     5.2915     8.6603     7.9373     1.0000     1.0000 
   C  10    3.4641     3.4641     5.5678     4.3590     4.5826     4.5826 
   C  11    4.3589     3.6056     6.2450     5.1962     3.6055     3.6056 
   C  12    2.6457     2.6457     4.5826     3.4641     5.2915     5.0001 
   C  13    1.7320     1.7320     2.6458     2.0000     6.9282     6.2450 
   C  14    4.5826     3.0000     6.0828     5.2915     3.4641     3.0000 
   C  15    5.1961     4.5826     7.2111     6.0828     3.0000     3.4641 
   C  16    2.0000     2.0000     1.7321     1.7321     7.8102     7.0000 
   C  17    1.0000     2.6457     3.0000     1.7321     7.0000     6.5575 
   C  18    2.6457     1.0000     3.4641     3.0000     6.0828     5.2915 
   C  19    5.5677     3.6055     6.9282     6.2450     2.6458     2.0000 
   C  20    6.0828     5.0001     7.9373     6.9283     2.0000     2.6457 
   C  21    6.2450     4.5826     7.8103     7.0001     1.7320     1.7320 
   C  22    1.7321     3.0000     1.0000     1.0000     8.6603     7.9373 
   C  23    3.0000     4.5826     1.0000     2.0000    10.3923     9.6437 
   H  24    3.8917     4.0762     6.1177     4.8282     4.3998     4.6340 
   H  25    3.1021     3.7221     5.3984     4.0507     5.1246     5.1958 
   H  26    2.5068     2.1944     1.4155     2.0295     8.2506     7.3456 
   H  27    2.5068     1.4332     2.1829     2.3451     7.4597     6.5508 
   H  28    4.2029     2.3801     5.5286     4.8400     4.0130     3.3533 
   H  29    5.2330     5.0104     7.4070     6.1648     3.3533     4.0131 
   H  30    5.8193     3.4849     6.9559     6.4222     2.8292     1.7733 
   H  31    6.6018     5.6200     8.5255     7.4716     1.7732     2.8292 
   H  32    2.4825     4.5067     1.1766     1.4955    10.0966     9.4387 
   H  33    3.3533     5.1927     1.6199     2.3715    10.9336    10.2247 
   H  34    3.5505     4.7390     1.1766     2.5557    10.7158     9.8833 

              N   7      N   8      N   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    1.7320     0.0000 
   N   9    5.5678     4.3590     0.0000 
   C  10    1.7321     1.7321     4.0000     0.0000 
   C  11    2.6458     2.0000     3.0000     1.0000     0.0000 
   C  12    1.0000     1.0000     4.5826     1.0001     1.7321     0.0000 
   C  13    1.7320     1.7320     6.0828     3.0000     3.6055     2.0000 
   C  14    3.0000     1.7321     2.6458     1.7320     1.0000     2.0000 
   C  15    3.4641     3.0000     2.6458     1.7320     1.0000     2.6458 
   C  16    2.6457     2.6457     6.9282     4.0000     4.5826     2.9999 
   C  17    1.0000     2.0000     6.2450     2.6458     3.4641     1.7320 
   C  18    2.0000     1.0000     5.1962     2.6458     3.0000     1.7320 
   C  19    4.0000     2.6458     1.7321     2.6457     1.7320     3.0000 
   C  20    4.3590     3.6056     1.7320     2.6458     1.7321     3.4642 
   C  21    4.5826     3.4642     1.0000     3.0000     2.0000     3.6056 
   C  22    3.0000     3.4641     7.8103     4.5826     5.2915     3.6055 
   C  23    4.5826     5.1961     9.5394     6.2450     7.0000     5.2915 
   H  24    2.1829     2.3452     3.9400     0.6200     1.0813     1.5968 
   H  25    1.4156     2.0296     4.5876     0.6201     1.5968     1.0813 
   H  26    3.2657     3.1512     7.3422     4.5875     5.1245     3.5888 
   H  27    2.8113     2.4059     6.5469     3.9399     4.3997     2.9560 
   H  28    2.7431     1.2347     3.1408     1.8397     1.4158     1.7733 
   H  29    3.5191     3.3533     3.1408     1.8396     1.4158     2.8292 
   H  30    4.3433     2.8292     1.8397     3.1407     2.2901     3.3533 
   H  31    4.8708     4.2101     1.8397     3.1408     2.2901     4.0131 
   H  32    4.1339     4.9155     9.2744     5.8323     6.6344     4.9080 
   H  33    5.0104     5.7414    10.0957     6.7055     7.4969     5.7744 
   H  34    5.0675     5.5322     9.8364     6.6898     7.3996     5.7166 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.4641     0.0000 
   C  15    4.5826     1.7320     0.0000 
   C  16    1.0000     4.3589     5.5677     0.0000 
   C  17    1.0000     3.6055     4.3589     1.7320     0.0000 
   C  18    1.0000     2.6458     4.0000     1.7320     1.7320     0.0000 
   C  19    4.3589     1.0000     2.0000     5.1961     4.5826     3.4641 
   C  20    5.2915     2.0000     1.0001     6.2450     5.1962     4.5826 
   C  21    5.1962     1.7321     1.7321     6.0828     5.2915     4.3590 
   C  22    1.7321     5.1962     6.2450     1.0001     2.0000     2.6458 
   C  23    3.4641     6.9282     7.9372     2.6458     3.6055     4.3589 
   H  24    3.5889     2.0296     1.4156     4.5875     3.1512     3.2657 
   H  25    2.9561     2.3452     2.1829     3.9399     2.4059     2.8114 
   H  26    1.5968     4.8282     6.1177     0.6200     2.3451     2.1829 
   H  27    1.0812     4.0507     5.3983     0.6199     2.0295     1.4155 
   H  28    2.9436     0.6200     2.2900     3.7980     3.2070     2.0699 
   H  29    4.8212     2.2901     0.6200     5.8193     4.4726     4.3433 
   H  30    4.4726     1.4158     2.6200     5.2330     4.8212     3.5191 
   H  31    5.8809     2.6200     1.4158     6.8428     5.7415     5.1928 
   H  32    3.1995     6.6399     7.5459     2.5121     3.1879     4.1517 
   H  33    4.0130     7.4715     8.4157     3.2380     4.0601     4.9339 
   H  34    3.8121     7.2581     8.3563     2.9083     4.0750     4.6402 

              C  19      C  20      C  21      C  22      C  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.7321     0.0000 
   C  21    1.0001     1.0000     0.0000 
   C  22    6.0828     7.0001     6.9283     0.0000 
   C  23    7.8102     8.7178     8.6603     1.7320     0.0000 
   H  24    2.8114     2.4060     2.9562     5.1246     6.7558     0.0000 
   H  25    3.2657     3.1513     3.5890     4.3998     5.9981     0.7971 
   H  26    5.6148     6.7559     6.5339     1.0812     2.4059     5.1826 
   H  27    4.8210     5.9981     5.7470     1.5968     3.1512     4.5499 
   H  28    1.4157     2.6200     2.2901     4.6696     6.3988     2.2861 
   H  29    2.6200     1.4158     2.2901     6.4222     8.0774     1.3414 
   H  30    0.6200     2.2901     1.4158     6.1648     7.8743     3.3701 
   H  31    2.2901     0.6200     1.4158     7.5793     9.2900     2.8161 
   H  32    7.5557     8.3631     8.3675     1.5200     0.6200     6.3166 
   H  33    8.3704     9.2230     9.2024     2.2900     0.6200     7.1930 
   H  34    8.1043     9.1010     8.9864     2.1114     0.6200     7.2216 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    4.5499     0.0000 
   H  27    3.9768     0.7971     0.0000 
   H  28    2.3981     4.2442     3.4592     0.0000 
   H  29    2.1355     6.3937     5.7092     2.8059     0.0000 
   H  30    3.7575     5.5966     4.7998     1.6199     3.2400     0.0000 
   H  31    3.5956     7.3613     6.6082     3.2400     1.6200     2.8059 
   H  32    5.5434     2.4199     3.0828     6.1400     7.6498     7.6654 
   H  33    6.4202     3.0231     3.7599     6.9559     8.5255     8.4529 
   H  34    6.4802     2.5474     3.3355     6.7051     8.5286     8.1252 

              H  31      H  32      H  33      H  34
              --------------------------------------------
   H  31    0.0000 
   H  32    8.9208     0.0000 
   H  33    9.7853     0.8768     0.0000 
   H  34    9.6849     1.2399     0.8768     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0615546019
  Cl   2   -0.0615546019
   O   3   -0.4676966134
   O   4   -0.2504901291
   O   5   -0.5760392989
   O   6    0.0414409357
   N   7   -0.2198732518
   N   8   -0.2198732518
   N   9    0.0795919684
   C  10    0.0325418486
   C  11   -0.0396406613
   C  12    0.1365932818
   C  13    0.0368460027
   C  14   -0.0517523446
   C  15   -0.0517523446
   C  16    0.0757336142
   C  17    0.1378295543
   C  18    0.1378295543
   C  19    0.0158520803
   C  20    0.0158520803
   C  21    0.2731653244
   C  22    0.3113831618
   C  23    0.0816660890
   H  24    0.0392253155
   H  25    0.0392253155
   H  26    0.0428199033
   H  27    0.0428199033
   H  28    0.0622489516
   H  29    0.0622489516
   H  30    0.0685254027
   H  31    0.0685254027
   H  32    0.0660874857
   H  33    0.0660874857
   H  34    0.0660874857


BOND ANGLES
  22    3   23   C2   O3   C3    119.999
  12    7   17  Car  Nar  Car    119.999
  12    8   18  Car  Nar  Car    120.001
   5    9    6   O-  Ntr   O2    120.001
   5    9   21   O-  Ntr  Car    119.999
   6    9   21   O2  Ntr  Car    120.001
  11   10   12  Car   C3  Car    120.001
  11   10   24  Car   C3   HC     80.006
  11   10   25  Car   C3   HC    160.003
  12   10   24  Car   C3   HC    159.993
  12   10   25  Car   C3   HC     79.996
  24   10   25   HC   C3   HC     79.997
  10   11   14   C3  Car  Car    120.001
  10   11   15   C3  Car  Car    119.999
  14   11   15  Car  Car  Car    120.001
   7   12    8  Nar  Car  Nar    120.001
   7   12   10  Nar  Car   C3    120.001
   8   12   10  Nar  Car   C3    119.998
  16   13   17   C3  Car  Car    120.001
  16   13   18   C3  Car  Car    119.999
  17   13   18  Car  Car  Car    120.001
  11   14   19  Car  Car  Car    120.001
  11   14   28  Car  Car   HC    120.002
  19   14   28  Car  Car   HC    119.998
  11   15   20  Car  Car  Car    120.001
  11   15   29  Car  Car   HC    120.001
  20   15   29  Car  Car   HC    119.998
  13   16   22  Car   C3   C2    120.001
  13   16   26  Car   C3   HC    160.009
  13   16   27  Car   C3   HC     80.000
  22   16   26   C2   C3   HC     79.990
  22   16   27   C2   C3   HC    159.999
  26   16   27   HC   C3   HC     80.009
   1   17    7   Cl  Car  Nar    119.999
   1   17   13   Cl  Car  Car    120.001
   7   17   13  Nar  Car  Car    120.001
   2   18    8   Cl  Car  Nar    120.001
   2   18   13   Cl  Car  Car    120.001
   8   18   13  Nar  Car  Car    119.999
  14   19   21  Car  Car  Car    120.001
  14   19   30  Car  Car   HC    120.001
  21   19   30  Car  Car   HC    119.998
  15   20   21  Car  Car  Car    119.998
  15   20   31  Car  Car   HC    120.000
  21   20   31  Car  Car   HC    120.002
   9   21   19  Ntr  Car  Car    120.001
   9   21   20  Ntr  Car  Car    120.001
  19   21   20  Car  Car  Car    119.998
   3   22    4   O3   C2   O2    120.001
   3   22   16   O3   C2   C3    120.001
   4   22   16   O2   C2   C3    119.998
   3   23   32   O3   C3   HC     89.999
   3   23   33   O3   C3   HC    179.974
   3   23   34   O3   C3   HC     90.001
  32   23   33   HC   C3   HC     90.000
  32   23   34   HC   C3   HC    179.974
  33   23   34   HC   C3   HC     90.000


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