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1-(2-Ethylamino-pyrimidin-4-yl)-pip
1-(2-Ethylamino-pyrimidin-4-yl)-pip
ID: BP-11706
Supplier:BroadPharm

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SMILES:n1c(N2CC(O)CCC2)ccnc1NCC	
FORMULA: C11H18N4O
MASS: 222.2868
EXACT MASS: 222.1480612
INTERATOMIC DISTANCES

              N   1      C   2      N   3      C   4      N   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.6010     0.0000 
   N   3    1.0362     0.5958     0.0000 
   C   4    0.6000     1.0398     1.5839     0.0000 
   N   5    1.0398     1.2000     1.7958     0.6010     0.0000 
   C   6    1.1958     1.0362     0.6010     1.7958     2.1595     0.0000 
   C   7    1.0375     0.5975     1.0341     1.1985     1.0378     1.5831 
   N   8    0.8485     1.4374     1.8691     0.6000     1.1603     1.8934 
   C   9    1.1985     1.0378     1.5825     1.0375     0.5975     2.0740 
   C  10    1.5831     1.0341     0.5975     2.0740     2.1586     1.0375 
   C  11    1.7958     1.5839     1.0398     2.3958     2.7456     0.6000 
   O  12    2.1586     2.0740     1.5863     2.7449     3.1704     1.0378 
   C  13    2.0740     1.5825     1.0378     2.6108     2.7449     1.1985 
   C  14    1.4374     2.0093     2.4668     1.0398     1.4379     2.4853 
   C  15    2.1595     1.7958     1.2000     2.7456     2.9958     1.0398 
   C  16    1.8725     2.4703     2.8549     1.5878     2.0328     2.7598 

              C   7      N   8      C   9      C  10      C  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   N   8    1.7440     0.0000 
   C   9    0.6000     1.6375     0.0000 
   C  10    1.1958     2.4303     1.7958     0.0000 
   C  11    2.0740     2.4698     2.6108     1.1985     0.0000 
   O  12    2.6092     2.6971     3.1117     1.7960     0.5975     0.0000 
   C  13    1.7958     2.9019     2.3958     0.6000     1.0375     1.5829 
   C  14    2.2383     0.6010     2.0063     3.0200     3.0523     3.2394 
   C  15    2.1586     2.9195     2.7449     1.0378     0.6010     1.0375 
   C  16    2.7740     1.0398     2.5904     3.4359     3.2797     3.3635 

              C  13      C  14      C  15      C  16
              --------------------------------------------
   C  13    0.0000 
   C  14    3.5015     0.0000 
   C  15    0.5975     3.5164     0.0000 
   C  16    3.8659     0.6000     3.7987     0.0000 



ATOMIC CHARGES
   N   1   -0.1974635576
   C   2    0.1362605445
   N   3   -0.2905257734
   C   4    0.2376766654
   N   5   -0.2108096042
   C   6    0.1248938825
   C   7    0.0550865982
   N   8   -0.2038439929
   C   9    0.1047562735
   C  10    0.0923369646
   C  11    0.1717029955
   O  12   -0.2213107461
   C  13    0.0241254690
   C  14    0.1154211478
   C  15    0.0364354079
   C  16    0.0252577253


BOND ANGLES
   2    1    4  Car  Nar  Car    119.944
   1    2    3  Nar  Car  Npl    119.944
   1    2    7  Nar  Car  Car    119.917
   3    2    7  Npl  Car  Car    120.140
   2    3    6  Car  Npl   C3    119.944
   2    3   10  Car  Npl   C3    120.140
   6    3   10   C3  Npl   C3    119.917
   1    4    5  Nar  Car  Nar    119.944
   1    4    8  Nar  Car  Npl     90.000
   5    4    8  Nar  Car  Npl    150.056
   4    5    9  Car  Nar  Car    119.917
   3    6   11  Npl   C3   C3    119.944
   2    7    9  Car  Car  Car    120.140
   4    8   14  Car  Npl   C3    119.944
   5    9    7  Nar  Car  Car    120.140
   3   10   13  Npl   C3   C3    120.140
   6   11   12   C3   C3   O3    120.140
   6   11   15   C3   C3   C3    119.944
  12   11   15   O3   C3   C3    119.917
  10   13   15   C3   C3   C3    120.140
   8   14   16  Npl   C3   C3    119.944
  11   15   13   C3   C3   C3    119.917


TORSION ANGLES
   3    2    1    4    179.974
   7    2    1    4      0.026
   6    3    2    1      0.026
   6    3    2    7    179.974
  10    3    2    1    179.974
  10    3    2    7      0.026
   5    4    1    2      0.026
   8    4    1    2    179.974
   9    5    4    1      0.026
   9    5    4    8    179.974
  11    6    3    2    179.974
  11    6    3   10      0.026
   9    7    2    1      0.026
   9    7    2    3    179.974
  14    8    4    1    179.974
  14    8    4    5      0.026
   7    9    5    4      0.026
  13   10    3    2    179.974
  13   10    3    6      0.026
  12   11    6    3    179.974
  15   11    6    3      0.026
  15   13   10    3      0.026
  16   14    8    4    179.974
  13   15   11    6      0.026
  13   15   11   12    179.974
   2    7    9    5      0.026
  11   15   13   10      0.026


CHIRAL ATOMS
  11   15   13   10      0.026