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Pyrimidine, 2-(1-piperazinyl)-
Pyrimidine, 2-(1-piperazinyl)- ID: API-12681
CAS:20980-22-7
Supplier:APIchem

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SMILES:N1(CCNCC1)c1ncccn1	ChemMol.com
FORMULA: C8H12N4
MASS: 164.2077
EXACT MASS: 164.1061964
INTERATOMIC DISTANCES

              N   1      N   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   N   2    2.0000     0.0000 
   N   3    1.7320     3.6055     0.0000 
   N   4    1.7320     3.6055     1.7320     0.0000 
   C   5    1.0000     1.7320     2.0000     2.6457     0.0000 
   C   6    1.0000     1.7320     2.6457     2.0000     1.7320     0.0000 
   C   7    1.7320     1.0000     3.0000     3.4641     1.0000     2.0000 
   C   8    1.7320     1.0000     3.4641     3.0000     2.0000     1.0000 
   C   9    1.0000     3.0000     1.0000     1.0000     1.7320     1.7320 
   C  10    2.6457     4.5826     1.0000     2.0000     3.0000     3.4641 
   C  11    2.6457     4.5826     2.0000     1.0000     3.4641     3.0000 
   C  12    3.0000     5.0000     1.7320     1.7320     3.6055     3.6055 
   H  13    1.5968     2.0295     2.1944     3.1512     0.6200     2.3451 
   H  14    1.0812     2.3451     1.4332     2.4059     0.6200     2.0294 
   H  15    1.0813     2.3451     2.4059     1.4332     2.0295     0.6200 
   H  16    1.5968     2.0295     3.1512     2.1944     2.3451     0.6200 
   H  17    2.3451     1.0812     3.5889     4.0760     1.5967     2.5067 
   H  18    2.0295     1.5968     2.9561     3.7220     1.0812     2.5068 
   H  19    2.0295     1.5968     3.7220     2.9561     2.5068     1.0812 
   H  20    2.3451     1.0813     4.0761     3.5889     2.5068     1.5967 
   H  21    2.6200     0.6200     4.2100     4.2100     2.2901     2.2901 
   H  22    3.1407     5.0104     1.4158     2.6199     3.3533     4.0130 
   H  23    3.1408     5.0104     2.6200     1.4158     4.0130     3.3533 
   H  24    3.6200     5.6200     2.2901     2.2901     4.2100     4.2100 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    2.6457     2.6457     0.0000 
   C  10    4.0000     4.3589     1.7320     0.0000 
   C  11    4.3589     4.0000     1.7320     1.7320     0.0000 
   C  12    4.5826     4.5826     2.0000     1.0000     1.0000     0.0000 
   H  13    1.0812     2.5068     2.1829     3.1671     3.8917     3.8982 
   H  14    1.5967     2.5067     1.4155     2.4267     3.1021     3.1102 
   H  15    2.5068     1.5967     1.4156     3.1022     2.4267     3.1102 
   H  16    2.5068     1.0812     2.1829     3.8917     3.1671     3.8982 
   H  17    0.6200     2.0294     3.2657     4.5875     4.9779     5.1957 
   H  18    0.6200     2.3451     2.8113     3.9399     4.5429     4.6339 
   H  19    2.3451     0.6200     2.8113     4.5429     3.9399     4.6339 
   H  20    2.0295     0.6200     3.2657     4.9779     4.5875     5.1957 
   H  21    1.4158     1.4158     3.6200     5.1927     5.1927     5.6200 
   H  22    4.3433     4.8707     2.2900     0.6200     2.2900     1.4157 
   H  23    4.8708     4.3433     2.2901     2.2901     0.6201     1.4158 
   H  24    5.1927     5.1927     2.6200     1.4158     1.4158     0.6200 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.7971     0.0000 
   H  15    2.6463     2.1561     0.0000 
   H  16    2.9532     2.6462     0.7971     0.0000 
   H  17    1.5278     2.1652     3.0556     2.9498     0.0000 
   H  18    0.7846     1.5278     2.9499     3.0556     0.7971     0.0000 
   H  19    3.0556     2.9498     1.5278     0.7846     2.6462     2.9532 
   H  20    2.9499     3.0556     2.1652     1.5278     2.1561     2.6463 
   H  21    2.4959     2.9097     2.9097     2.4959     1.2045     1.9203 
   H  22    3.4185     2.7467     3.6870     4.4690     4.9034     4.2029 
   H  23    4.4691     3.6870     2.7467     3.4185     5.4857     5.0943 
   H  24    4.4781     3.6980     3.6980     4.4781     5.8036     5.2253 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7971     0.0000 
   H  21    1.9203     1.2046     0.0000 
   H  22    5.0942     5.4857     5.6083     0.0000 
   H  23    4.2029     4.9034     5.6083     2.8059     0.0000 
   H  24    5.2253     5.8036     6.2400     1.6199     1.6200     0.0000 




ATOMIC CHARGES
   N   1   -0.2972272314
   N   2   -0.3130069348
   N   3   -0.2227611635
   N   4   -0.2227611635
   C   5    0.0274381382
   C   6    0.0274381382
   C   7    0.0117797029
   C   8    0.0117797029
   C   9    0.2178036789
   C  10    0.0326199077
   C  11    0.0326199077
   C  12   -0.0253049788
   H  13    0.0477018759
   H  14    0.0477018759
   H  15    0.0477018759
   H  16    0.0477018759
   H  17    0.0439372410
   H  18    0.0439372410
   H  19    0.0439372410
   H  20    0.0439372410
   H  21    0.1220462693
   H  22    0.0830996190
   H  23    0.0830996190
   H  24    0.0647803206


BOND ANGLES
   5    1    6   C3  Npl   C3    119.999
   5    1    9   C3  Npl  Car    120.001
   6    1    9   C3  Npl  Car    120.001
   7    2    8   C3   N3   C3    119.999
   7    2   21   C3   N3   HC    120.001
   8    2   21   C3   N3   HC    120.001
   9    3   10  Car  Nar  Car    120.001
   9    4   11  Car  Nar  Car    120.001
   1    5    7  Npl   C3   C3    120.001
   1    5   13  Npl   C3   HC    160.002
   1    5   14  Npl   C3   HC     79.995
   7    5   13   C3   C3   HC     79.997
   7    5   14   C3   C3   HC    160.004
  13    5   14   HC   C3   HC     80.007
   1    6    8  Npl   C3   C3    120.001
   1    6   15  Npl   C3   HC     80.004
   1    6   16  Npl   C3   HC    160.002
   8    6   15   C3   C3   HC    159.996
   8    6   16   C3   C3   HC     79.997
  15    6   16   HC   C3   HC     79.999
   2    7    5   N3   C3   C3    120.001
   2    7   17   N3   C3   HC     79.995
   2    7   18   N3   C3   HC    160.002
   5    7   17   C3   C3   HC    160.004
   5    7   18   C3   C3   HC     79.997
  17    7   18   HC   C3   HC     80.007
   2    8    6   N3   C3   C3    120.001
   2    8   19   N3   C3   HC    160.002
   2    8   20   N3   C3   HC     80.004
   6    8   19   C3   C3   HC     79.997
   6    8   20   C3   C3   HC    159.996
  19    8   20   HC   C3   HC     79.999
   1    9    3  Npl  Car  Nar    120.001
   1    9    4  Npl  Car  Nar    120.001
   3    9    4  Nar  Car  Nar    119.999
   3   10   12  Nar  Car  Car    120.001
   3   10   22  Nar  Car   HC    120.002
  12   10   22  Car  Car   HC    119.998
   4   11   12  Nar  Car  Car    120.001
   4   11   23  Nar  Car   HC    119.997
  12   11   23  Car  Car   HC    120.002
  10   12   11  Car  Car  Car    119.999
  10   12   24  Car  Car   HC    120.001
  11   12   24  Car  Car   HC    120.001


TORSION ANGLES
   6    1    5    7      0.026
   6    1    5   13    179.974
   6    1    5   14    179.974
   9    1    5    7    179.974
   9    1    5   13      0.026
   9    1    5   14      0.026
   5    1    6    8      0.026
   5    1    6   15    179.974
   5    1    6   16    179.974
   9    1    6    8    179.974
   9    1    6   15      0.026
   9    1    6   16      0.026
   5    1    9    3      0.026
   5    1    9    4    179.974
   6    1    9    3    179.974
   6    1    9    4      0.026
   8    2    7    5      0.026
   8    2    7   17    179.974
   8    2    7   18    179.974
  21    2    7    5    179.974
  21    2    7   17      0.026
  21    2    7   18      0.026
   7    2    8    6      0.026
   7    2    8   19    179.974
   7    2    8   20    179.974
  21    2    8    6    179.974
  21    2    8   19      0.026
  21    2    8   20      0.026
  10    3    9    1    179.974
  10    3    9    4      0.026
   9    3   10   12      0.026
   9    3   10   22    179.974
  11    4    9    1    179.974
  11    4    9    3      0.026
   9    4   11   12      0.026
   9    4   11   23    179.974
   1    5    7    2      0.026
   1    5    7   17    179.974
   1    5    7   18    179.974
  13    5    7    2    179.974
  13    5    7   17      0.026
  13    5    7   18      0.026
  14    5    7    2    179.974
  14    5    7   17      0.026
  14    5    7   18      0.026
   1    6    8    2      0.026
   1    6    8   19    179.974
   1    6    8   20    179.974
  15    6    8    2    179.974
  15    6    8   19      0.026
  15    6    8   20      0.026
  16    6    8    2    179.974
  16    6    8   19      0.026
  16    6    8   20      0.026
   3   10   12   11      0.026
   3   10   12   24    179.974
  22   10   12   11    179.974
  22   10   12   24      0.026
   4   11   12   10      0.026
   4   11   12   24    179.974
  23   11   12   10    179.974
  23   11   12   24      0.026