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5-[(4-bromo-3,5-dimethoxy-phenyl)methyl]pyrimidine-2,4-diamine
5-[(4-bromo-3,5-dimethoxy-phenyl)methyl]pyrimidine-2,4-diamine ID: AN-40167
CAS:56518-41-3
Supplier:AN PharmaTech Co Ltd

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SMILES:Brc1c(OC)cc(Cc2c(nc(nc2)N)N)cc1OC	68760
FORMULA: C13H15BrN4O2
MASS: 339.1878
EXACT MASS: 338.0378377
INTERATOMIC DISTANCES

             Br   1      O   2      O   3      N   4      N   5      N   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   O   2    2.0000     0.0000 
   O   3    2.0000     3.4641     0.0000 
   N   4    6.2450     5.0000     6.0828     0.0000 
   N   5    5.1962     3.6056     5.5678     1.7321     0.0000 
   N   6    6.0000     5.2915     5.2915     1.7320     3.0000     0.0000 
   N   7    6.9282     5.2915     7.2111     1.7321     1.7320     3.4641 
   C   8    4.0000     3.4641     3.4641     2.6457     2.6458     2.0000 
   C   9    3.0000     2.6457     2.6458     3.4641     3.0000     3.0000 
   C  10    4.5826     3.6055     4.3589     1.7320     1.7321     1.7320 
   C  11    2.6458     3.0000     1.7320     4.3589     4.0001     3.6056 
   C  12    2.6457     1.7320     3.0000     3.6055     2.6458     3.6055 
   C  13    1.7320     1.0000     2.6458     4.5826     3.4641     4.5826 
   C  14    1.7321     2.6458     1.0000     5.1962     4.5827     4.5826 
   C  15    1.0000     1.7320     1.7321     5.2915     4.3589     5.0000 
   C  16    5.5678     4.5826     5.1962     1.0000     2.0000     1.0000 
   C  17    4.3589     3.0000     4.5826     2.0000     1.0001     2.6457 
   C  18    6.0828     4.5826     6.2450     1.0001     1.0000     2.6458 
   C  19    1.7320     1.0000     3.6055     6.0000     4.5826     6.2450 
   C  20    3.0000     4.3589     1.0000     6.2450     6.0000     5.1962 
   H  21    4.5875     4.0761     3.8917     2.4059     2.8114     1.4332 
   H  22    3.9399     3.7220     3.1021     3.1512     3.2657     2.1944 
   H  23    3.1408     3.6200     1.8397     4.4726     4.3434     3.4849 
   H  24    3.1407     1.8397     3.6200     3.2069     2.0699     3.4849 
   H  25    3.7979     2.3800     4.2029     2.6200     1.4158     3.1407 
   H  26    6.6200     5.8808     5.8809     1.8396     3.3533     0.6200 
   H  27    5.7153     5.2100     4.8399     2.2901     3.3533     0.6201 
   H  28    1.1120     1.1766     3.0148     6.0319     4.7390     6.1022 
   H  29    1.8396     1.6200     3.8242     6.6200     5.1927     6.8428 
   H  30    2.3520     1.1766     4.2047     6.0319     4.5067     6.4445 
   H  31    3.0634     4.1517     1.1766     5.6451     5.4719     4.5762 
   H  32    3.6200     4.9339     1.6199     6.4221     6.3328     5.2330 
   H  33    3.0634     4.6402     1.1766     6.8484     6.5443     5.8161 
   H  34    6.9559     5.2100     7.4071     2.2901     1.8396     4.0130 
   H  35    7.4716     5.8809     7.6541     1.8397     2.2901     3.5191 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    4.0000     0.0000 
   C   9    4.5826     1.0000     0.0000 
   C  10    3.0000     1.0000     1.7320     0.0000 
   C  11    5.5678     1.7321     1.0001     2.6458     0.0000 
   C  12    4.3589     1.7320     1.0000     2.0000     1.7321     0.0000 
   C  13    5.1962     2.6457     1.7320     3.0000     2.0000     1.0000 
   C  14    6.2450     2.6458     1.7321     3.4641     1.0000     2.0000 
   C  15    6.0828     3.0000     2.0000     3.6055     1.7321     1.7320 
   C  16    2.6458     1.7320     2.6457     1.0000     3.4641     3.0000 
   C  17    2.6458     1.7320     2.0000     1.0000     3.0000     1.7320 
   C  18    1.0000     3.0000     3.6056     2.0000     4.5827     3.4641 
   C  19    6.2450     4.3589     3.4641     4.5826     3.6056     2.6457 
   C  20    7.5499     3.6056     3.0000     4.5826     2.0000     3.6055 
   H  21    3.9400     0.6200     1.5967     1.0813     2.1829     2.3451 
   H  22    4.5875     0.6200     1.0812     1.5968     1.4155     2.0295 
   H  23    5.8193     1.8397     1.4158     2.8292     0.6200     2.2901 
   H  24    3.7980     1.8396     1.4157     1.7732     2.2901     0.6200 
   H  25    3.1408     1.8396     1.7732     1.4158     2.7431     1.2346 
   H  26    3.5191     2.6200     3.6200     2.2901     4.2101     4.2100 
   H  27    4.0131     1.7733     2.7431     1.8397     3.2069     3.4849 
   H  28    6.4446     4.1517     3.1995     4.5067     3.1879     2.5121 
   H  29    6.8428     4.9340     4.0130     5.1927     4.0601     3.2380 
   H  30    6.1022     4.6402     3.8121     4.7390     4.0751     2.9083 
   H  31    6.9853     3.0148     2.4825     4.0019     1.4955     3.1879 
   H  32    7.8169     3.8242     3.3533     4.8212     2.3715     4.0601 
   H  33    8.1225     4.2047     3.5505     5.1724     2.5557     4.0750 
   H  34    0.6200     4.3433     4.8212     3.3533     5.8193     4.4726 
   H  35    0.6200     4.3433     5.0104     3.3533     5.9770     4.8708 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7321     0.0000 
   C  15    1.0000     1.0001     0.0000 
   C  16    4.0000     4.3589     4.5826     0.0000 
   C  17    2.6457     3.6056     3.4641     1.7320     0.0000 
   C  18    4.3589     5.2916     5.1962     1.7321     1.7321     0.0000 
   C  19    1.7320     3.0000     2.0000     5.5678     4.0000     5.5678 
   C  20    3.4641     1.7320     2.6458     5.2915     5.0000     6.5575 
   H  21    3.2657     3.1512     3.5889     1.4156     2.0295     2.9562 
   H  22    2.8113     2.4059     2.9561     2.1829     2.3451     3.5889 
   H  23    2.6200     1.4158     2.2901     3.5192     3.3533     4.8213 
   H  24    1.4158     2.6200     2.2900     2.7431     1.2347     2.9436 
   H  25    2.0699     3.2069     2.9435     2.2901     0.6200     2.2901 
   H  26    5.1927     5.1927     5.6200     1.4158     3.1407     2.8292 
   H  27    4.4187     4.2029     4.7206     1.4158     2.8292     3.1409 
   H  28    1.5200     2.4825     1.4955     5.5055     4.0478     5.6972 
   H  29    2.2901     3.3533     2.3715     6.1810     4.6200     6.1810 
   H  30    2.1114     3.5505     2.5558     5.6972     4.0478     5.5055 
   H  31    3.1995     1.5200     2.5121     4.6842     4.4738     5.9890 
   H  32    4.0130     2.2900     3.2380     5.4428     5.3370     6.8180 
   H  33    3.8121     2.1114     2.9083     5.9015     5.5456     7.1345 
   H  34    5.2330     6.4222     6.1647     3.1408     2.8292     1.4157 
   H  35    5.7415     6.7056     6.6018     2.8292     3.1408     1.4158 

              C  19      C  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    4.5826     0.0000 
   H  21    4.9779     3.8981     0.0000 
   H  22    4.5429     3.1102     0.7971     0.0000 
   H  23    4.2100     1.7732     2.1355     1.3414     0.0000 
   H  24    2.8292     4.2100     2.3980     2.2859     2.8059     0.0000 
   H  25    3.3800     4.7206     2.2860     2.3980     3.1864     0.6582 
   H  26    6.8428     5.7415     2.0484     2.7952     4.0601     4.0601 
   H  27    6.1257     4.6695     1.1541     1.7992     3.0074     3.4724 
   H  28    0.6200     4.0019     4.7701     4.2564     3.7711     2.8250 
   H  29    0.6200     4.8212     5.5540     5.0842     4.6468     3.4458 
   H  30    0.6200     5.1724     5.2512     4.8915     4.6900     2.9660 
   H  31    4.5067     0.6200     3.2849     2.5013     1.1752     3.7711 
   H  32    5.1927     0.6200     4.0287     3.2724     2.0000     4.6468 
   H  33    4.7390     0.6200     4.5132     3.7227     2.3825     4.6900 
   H  34    6.1257     7.8169     4.3562     4.9496     6.1235     3.8787 
   H  35    6.8428     7.9350     4.2030     4.9034     6.1810     4.3318 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    3.6739     0.0000 
   H  27    3.2380     1.0739     0.0000 
   H  28    3.4364     6.7127     5.9241     0.0000 
   H  29    4.0000     7.4443     6.7056     0.8768     0.0000 
   H  30    3.4364     7.0254     6.3814     1.2400     0.8768     0.0000 
   H  31    4.2385     5.1225     4.0511     3.9635     4.8187     5.0675 
   H  32    5.1140     5.7415     4.6695     4.6166     5.4399     5.7778 
   H  33    5.2318     6.3606     5.2883     4.1339     4.9027     5.3475 
   H  34    3.2380     4.1077     4.5380     6.3814     6.7056     5.9241 
   H  35    3.6739     3.4641     4.1078     7.0254     7.4443     6.7128 

              H  31      H  32      H  33      H  34      H  35
              -------------------------------------------------------
   H  31    0.0000 
   H  32    0.8768     0.0000 
   H  33    1.2399     0.8768     0.0000 
   H  34    7.2731     8.1226     8.3713     0.0000 
   H  35    7.3548     8.1660     8.5209     1.0739     0.0000 



ATOMIC CHARGES
  Br   1   -0.0427080678
   O   2   -0.4938731415
   O   3   -0.4938731415
   N   4   -0.1998531334
   N   5   -0.2227089970
   N   6   -0.3427791126
   N   7   -0.3274285536
   C   8    0.0024989527
   C   9   -0.0359334175
   C  10    0.0146384324
   C  11   -0.0151216110
   C  12   -0.0151216110
   C  13    0.1378000077
   C  14    0.1378000077
   C  15    0.1009347832
   C  16    0.1247245546
   C  17    0.0379113526
   C  18    0.2142157284
   C  19    0.0788397065
   C  20    0.0788397065
   H  21    0.0362996589
   H  22    0.0362996589
   H  23    0.0657216506
   H  24    0.0657216506
   H  25    0.0834498775
   H  26    0.1437164419
   H  27    0.1437164419
   H  28    0.0659938150
   H  29    0.0659938150
   H  30    0.0659938150
   H  31    0.0659938150
   H  32    0.0659938150
   H  33    0.0659938150
   H  34    0.1451546421
   H  35    0.1451546421


BOND ANGLES
  13    2   19  Car   O3   C3    120.001
  14    3   20  Car   O3   C3    119.999
  16    4   18  Car  Nar  Car    120.001
  17    5   18  Car  Nar  Car    119.998
  16    6   26  Car  Npl   HC    120.001
  16    6   27  Car  Npl   HC    120.002
  26    6   27   HC  Npl   HC    119.997
  18    7   34  Car  Npl   HC    119.998
  18    7   35  Car  Npl   HC    120.001
  34    7   35   HC  Npl   HC    120.002
   9    8   10  Car   C3  Car    120.001
   9    8   21  Car   C3   HC    159.996
   9    8   22  Car   C3   HC     79.997
  10    8   21  Car   C3   HC     80.004
  10    8   22  Car   C3   HC    160.002
  21    8   22   HC   C3   HC     79.999
   8    9   11   C3  Car  Car    119.998
   8    9   12   C3  Car  Car    120.001
  11    9   12  Car  Car  Car    120.001
   8   10   16   C3  Car  Car    120.001
   8   10   17   C3  Car  Car    119.999
  16   10   17  Car  Car  Car    120.001
   9   11   14  Car  Car  Car    119.998
   9   11   23  Car  Car   HC    120.000
  14   11   23  Car  Car   HC    120.002
   9   12   13  Car  Car  Car    120.001
   9   12   24  Car  Car   HC    119.998
  13   12   24  Car  Car   HC    120.002
   2   13   12   O3  Car  Car    120.001
   2   13   15   O3  Car  Car    119.999
  12   13   15  Car  Car  Car    120.001
   3   14   11   O3  Car  Car    120.001
   3   14   15   O3  Car  Car    120.001
  11   14   15  Car  Car  Car    119.998
   1   15   13   Br  Car  Car    120.001
   1   15   14   Br  Car  Car    119.998
  13   15   14  Car  Car  Car    120.001
   4   16    6  Nar  Car  Npl    119.999
   4   16   10  Nar  Car  Car    120.001
   6   16   10  Npl  Car  Car    120.001
   5   17   10  Nar  Car  Car    120.001
   5   17   25  Nar  Car   HC    119.998
  10   17   25  Car  Car   HC    120.001
   4   18    5  Nar  Car  Nar    119.998
   4   18    7  Nar  Car  Npl    120.001
   5   18    7  Nar  Car  Npl    120.001
   2   19   28   O3   C3   HC     90.000
   2   19   29   O3   C3   HC    179.974
   2   19   30   O3   C3   HC     90.000
  28   19   29   HC   C3   HC     90.000
  28   19   30   HC   C3   HC    179.974
  29   19   30   HC   C3   HC     90.000
   3   20   31   O3   C3   HC     89.999
   3   20   32   O3   C3   HC    179.974
   3   20   33   O3   C3   HC     90.001
  31   20   32   HC   C3   HC     90.000
  31   20   33   HC   C3   HC    179.974
  32   20   33   HC   C3   HC     90.000


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