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5-bromo-2-chloro-N-propylpyrimidin-4-amine
5-bromo-2-chloro-N-propylpyrimidin-4-amine
ID: BP-11687
Supplier:BroadPharm

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SMILES:n1c(c(cnc1Cl)Br)NCCC	
FORMULA: C7H9BrClN3
MASS: 250.5235
EXACT MASS: 248.9668370
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      N   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.6010     0.0000 
   C   3    0.6010     1.0416     0.0000 
   C   4    1.0398     0.6000     1.2021     0.0000 
   N   5    1.0398     1.2021     0.6000     1.0416     0.0000 
   C   6    1.2000     1.0398     1.0398     0.6010     0.6010     0.0000 
   N   7    1.0417     0.6011     1.5910     1.0399     1.8032     1.5891 
  Br   8    1.5891     1.0399     1.8032     0.6011     1.5910     1.0417 
  Cl   9    1.0375     1.5869     0.5975     1.7995     1.0378     1.5863 
   C  10    1.5869     1.0375     2.0791     1.1985     2.1639     1.7995 
   C  11    2.0792     1.5870     2.6173     1.7996     2.7514     2.4006 
   C  12    2.6173     2.0792     3.1208     2.1640     3.1780     2.7514 

              N   7     Br   8     Cl   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
  Br   8    1.2000     0.0000 
  Cl   9    2.0792     2.4006     0.0000 
   C  10    0.5974     1.0377     2.6131     0.0000 
   C  11    1.0375     1.5863     3.1167     0.6011     0.0000 
   C  12    1.5869     1.7995     3.6499     1.0417     0.6010     0.0000 




ATOMIC CHARGES
   N   1   -0.1997964879
   C   2    0.1577235578
   C   3    0.2251191861
   C   4    0.0867182684
   N   5   -0.2145947538
   C   6    0.1109188644
   N   7   -0.2198068405
  Br   8   -0.0444125679
  Cl   9   -0.0409831348
   C  10    0.1138494197
   C  11    0.0233871267
   C  12    0.0018773619


BOND ANGLES
   2    1    3  Car  Nar  Car    120.113
   1    2    4  Nar  Car  Car    119.944
   1    2    7  Nar  Car  Npl    120.118
   4    2    7  Car  Car  Npl    119.939
   1    3    5  Nar  Car  Nar    119.944
   1    3    9  Nar  Car   Cl    119.917
   5    3    9  Nar  Car   Cl    120.140
   2    4    6  Car  Car  Car    119.944
   2    4    8  Car  Car   Br    119.939
   6    4    8  Car  Car   Br    120.118
   3    5    6  Car  Nar  Car    119.944
   4    6    5  Car  Car  Nar    120.113
   2    7   10  Car  Npl   C3    119.917
   7   10   11  Npl   C3   C3    119.917
  10   11   12   C3   C3   C3    120.118


TORSION ANGLES
   4    2    1    3      0.026
   7    2    1    3    179.974
   5    3    1    2      0.026
   9    3    1    2    179.974
   6    4    2    1      0.026
   6    4    2    7    179.974
   8    4    2    1    179.974
   8    4    2    7      0.026
   6    5    3    1      0.026
   6    5    3    9    179.974
   5    6    4    2      0.026
   5    6    4    8    179.974
  10    7    2    1    179.974
  10    7    2    4      0.026
  11   10    7    2    179.974
  12   11   10    7    179.974
   3    5    6    4      0.026