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2-(2-methyl-1H-imidazol-1-yl)-4-(piperazin-1-yl)pyrimidine
2-(2-methyl-1H-imidazol-1-yl)-4-(piperazin-1-yl)pyrimidine
ID: BP-11602
Supplier:BroadPharm

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SMILES:n1(c2nc(N3CCNCC3)ccn2)c(ncc1)C	
FORMULA: C12H16N6
MASS: 244.2956
EXACT MASS: 244.1436445
INTERATOMIC DISTANCES

              N   1      C   2      N   3      C   4      C   5      N   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.5975     0.0000 
   N   3    1.0378     0.6000     0.0000 
   C   4    1.5863     1.0398     0.6010     0.0000 
   C   5    0.5991     1.0667     1.6040     2.1059     0.0000 
   N   6    0.9706     1.5502     1.9970     2.5568     0.6007     0.0000 
   N   7    2.0740     1.5839     1.0362     0.5958     2.6324     3.0300 
   N   8    1.0375     0.6010     1.0398     1.2000     1.2510     1.8350 
   C   9    0.6008     1.0683     1.2535     1.8543     0.9691     0.9677 
   C  10    0.9717     1.5509     1.8359     2.4335     0.9701     0.5974 
   C  11    1.7960     1.1985     1.0375     0.5975     2.2025     2.7360 
   N  12    3.1704     2.7456     2.1595     1.7958     3.7563     4.0818 
   C  13    1.5829     1.0375     1.1985     1.0378     1.8483     2.4291 
   C  14    2.1586     1.7958     1.1958     1.0362     2.7532     3.0487 
   C  15    2.6092     2.0740     1.5831     1.0341     3.1398     3.5766 
   C  16    1.0656     1.3031     1.9008     2.2924     0.5959     1.0653 
   C  17    2.7449     2.3958     1.7958     1.5839     3.3422     3.6103 
   C  18    3.1117     2.6108     2.0740     1.5825     3.6672     4.0659 

              N   7      N   8      C   9      C  10      C  11      N  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    1.7958     0.0000 
   C   9    2.2216     1.6058     0.0000 
   C  10    2.8196     1.9980     0.5990     0.0000 
   C  11    1.0341     1.0378     2.2048     2.7368     0.0000 
   N  12    1.2000     2.9958     3.1789     3.7670     2.1586     0.0000 
   C  13    1.5825     0.5975     2.1050     2.5545     0.6000     2.7449 
   C  14    0.6010     2.1595     2.1391     2.7279     1.5831     1.0398 
   C  15    0.5975     2.1586     2.8045     3.4001     1.1958     1.0378 
   C  16    2.8682     1.1937     1.5475     1.5471     2.2304     4.0455 
   C  17    1.0398     2.7456     2.6759     3.2498     2.0740     0.6010 
   C  18    1.0378     2.7449     3.2327     3.8316     1.7958     0.5975 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.0740     0.0000 
   C  15    1.7958     1.0375     0.0000 
   C  16    1.7492     3.0947     3.3074     0.0000 
   C  17    2.6108     0.6000     1.1985     3.6942     0.0000 
   C  18    2.3958     1.1985     0.6000     3.8741     1.0375     0.0000 




ATOMIC CHARGES
   N   1   -0.2616493233
   C   2    0.2389537410
   N   3   -0.1960922754
   C   4    0.1364375937
   C   5    0.1268793211
   N   6   -0.2289018024
   N   7   -0.2901682562
   N   8   -0.2094378816
   C   9    0.1045897864
   C  10    0.1192636646
   C  11    0.0550993685
   N  12   -0.2144410570
   C  13    0.1049284181
   C  14    0.1109716033
   C  15    0.1109716033
   C  16    0.0722760514
   C  17    0.1101597223
   C  18    0.1101597223


BOND ANGLES
   2    1    5  Car  Nar  Car    126.128
   2    1    9  Car  Nar  Car    126.137
   5    1    9  Car  Nar  Car    107.735
   1    2    3  Nar  Car  Nar    120.140
   1    2    8  Nar  Car  Nar    119.917
   3    2    8  Nar  Car  Nar    119.944
   2    3    4  Car  Nar  Car    119.944
   3    4    7  Nar  Car  Npl    119.944
   3    4   11  Nar  Car  Car    119.917
   7    4   11  Npl  Car  Car    120.140
   1    5    6  Nar  Car  Nar    108.000
   1    5   16  Nar  Car   C3    126.175
   6    5   16  Nar  Car   C3    125.825
   5    6   10  Car  Nar  Car    108.133
   4    7   14  Car  Npl   C3    119.944
   4    7   15  Car  Npl   C3    120.140
  14    7   15   C3  Npl   C3    119.917
   2    8   13  Car  Nar  Car    119.917
   1    9   10  Nar  Car  Car    108.171
   6   10    9  Nar  Car  Car    107.961
   4   11   13  Car  Car  Car    120.140
  17   12   18   C3   N3   C3    119.917
   8   13   11  Nar  Car  Car    120.140
   7   14   17  Npl   C3   C3    119.944
   7   15   18  Npl   C3   C3    120.140
  12   17   14   N3   C3   C3    119.944
  12   18   15   N3   C3   C3    120.140


TORSION ANGLES
   3    2    1    5    179.974
   3    2    1    9      0.026
   8    2    1    5      0.026
   8    2    1    9    179.974
   4    3    2    1    179.974
   4    3    2    8      0.026
   7    4    3    2    179.974
  11    4    3    2      0.026
   6    5    1    2    179.974
   6    5    1    9      0.026
  16    5    1    2      0.026
  16    5    1    9    179.974
  10    6    5    1      0.026
  10    6    5   16    179.974
  14    7    4    3      0.026
  14    7    4   11    179.974
  15    7    4    3    179.974
  15    7    4   11      0.026
  13    8    2    1    179.974
  13    8    2    3      0.026
  10    9    1    2    179.974
  10    9    1    5      0.026
   6   10    9    1      0.026
   4   11   13    8      0.026
  18   12   17   14      0.026
  11   13    8    2      0.026
  17   14    7    4    179.974
  17   14    7   15      0.026
  18   15    7    4    179.974
  18   15    7   14      0.026
  12   17   14    7      0.026
  12   18   15    7      0.026
   5    6   10    9      0.026
   3    4   11   13      0.026
   7    4   11   13    179.974
  17   12   18   15      0.026