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2-piperazin-1-ylpyrimidine hydrochloride
2-piperazin-1-ylpyrimidine hydrochloride ID: AN-36764
CAS:78069-54-2
Supplier:AN PharmaTech Co Ltd

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SMILES:Cl.N1(CCNCC1)c1ncccn1	2818457
FORMULA: C8H13ClN4
MASS: 200.6686
EXACT MASS: 200.0828741
INTERATOMIC DISTANCES

             Cl   1      N   2      N   3      N   4      N   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   N   2    3.5566     0.0000 
   N   3    4.4327     2.0000     0.0000 
   N   4    2.7162     1.7320     3.6055     0.0000 
   N   5    4.4069     1.7320     3.6055     1.7320     0.0000 
   C   6    4.5189     1.0000     1.7320     2.6457     2.0000     0.0000 
   C   7    2.8944     1.0000     1.7320     2.0000     2.6457     1.7320 
   C   8    4.8909     1.7320     1.0000     3.4641     3.0000     1.0000 
   C   9    3.4464     1.7320     1.0000     3.0000     3.4641     2.0000 
   C  10    3.4856     1.0000     3.0000     1.0000     1.0000     1.7320 
   C  11    3.1429     2.6457     4.5826     1.0000     2.0000     3.4641 
   C  12    4.6820     2.6457     4.5826     2.0000     1.0000     3.0000 
   C  13    4.1412     3.0000     5.0000     1.7320     1.7320     3.6055 
   H  14    5.1359     1.5968     2.0295     3.1512     2.1944     0.6200 
   H  15    4.6033     1.0813     2.3451     2.4059     1.4332     0.6200 
   H  16    2.4896     1.0813     2.3451     1.4332     2.4059     2.0295 
   H  17    2.4173     1.5968     2.0295     2.1944     3.1512     2.3451 
   H  18    5.3637     2.3451     1.0813     4.0761     3.5889     1.5967 
   H  19    5.3966     2.0295     1.5968     3.7220     2.9561     1.0812 
   H  20    2.9308     2.0295     1.5968     2.9561     3.7220     2.5068 
   H  21    3.7117     2.3451     1.0813     3.5889     4.0761     2.5068 
   H  22    4.8419     2.6200     0.6200     4.2100     4.2100     2.2901 
   H  23    2.9229     3.1408     5.0104     1.4158     2.6200     4.0130 
   H  24    5.2966     3.1408     5.0104     2.6200     1.4158     3.3533 
   H  25    4.5082     3.6200     5.6200     2.2901     2.2901     4.2100 
   H  26    1.0000     4.5390     5.2538     3.6877     5.3950     5.4869 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    1.0000     1.7320     0.0000 
   C  10    1.7320     2.6457     2.6457     0.0000 
   C  11    3.0000     4.3589     4.0000     1.7320     0.0000 
   C  12    3.4641     4.0000     4.3589     1.7320     1.7320     0.0000 
   C  13    3.6055     4.5826     4.5826     2.0000     1.0000     1.0000 
   H  14    2.3451     1.0812     2.5068     2.1829     3.8917     3.1671 
   H  15    2.0295     1.5967     2.5068     1.4156     3.1022     2.4267 
   H  16    0.6200     2.5068     1.5967     1.4156     2.4267     3.1022 
   H  17    0.6200     2.5068     1.0812     2.1829     3.1671     3.8917 
   H  18    2.5068     0.6200     2.0295     3.2657     4.9779     4.5875 
   H  19    2.5068     0.6200     2.3451     2.8113     4.5429     3.9399 
   H  20    1.0812     2.3451     0.6200     2.8113     3.9399     4.5429 
   H  21    1.5967     2.0295     0.6200     3.2657     4.5875     4.9779 
   H  22    2.2901     1.4158     1.4158     3.6200     5.1927     5.1927 
   H  23    3.3533     4.8708     4.3433     2.2901     0.6201     2.2901 
   H  24    4.0130     4.3433     4.8708     2.2901     2.2901     0.6201 
   H  25    4.2100     5.1927     5.1927     2.6200     1.4158     1.4158 
   H  26    3.8209     5.7971     4.2543     4.4836     4.0123     5.6219 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    3.8982     0.0000 
   H  15    3.1102     0.7971     0.0000 
   H  16    3.1102     2.6463     2.1562     0.0000 
   H  17    3.8982     2.9532     2.6463     0.7971     0.0000 
   H  18    5.1957     1.5278     2.1652     3.0557     2.9499     0.0000 
   H  19    4.6339     0.7846     1.5278     2.9499     3.0556     0.7971 
   H  20    4.6339     3.0556     2.9499     1.5278     0.7846     2.6463 
   H  21    5.1957     2.9499     3.0557     2.1652     1.5278     2.1562 
   H  22    5.6200     2.4959     2.9097     2.9097     2.4959     1.2046 
   H  23    1.4158     4.4691     3.6871     2.7467     3.4185     5.4857 
   H  24    1.4158     3.4185     2.7467     3.6871     4.4691     4.9034 
   H  25    0.6200     4.4781     3.6980     3.6980     4.4781     5.8036 
   H  26    5.0102     6.1061     5.5947     3.4634     3.2929     6.2352 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.9532     0.0000 
   H  21    2.6463     0.7971     0.0000 
   H  22    1.9203     1.9203     1.2046     0.0000 
   H  23    5.0943     4.2029     4.9034     5.6083     0.0000 
   H  24    4.2029     5.0943     5.4857     5.6083     2.8060     0.0000 
   H  25    5.2253     5.2253     5.8036     6.2400     1.6200     1.6200 
   H  26    6.3269     3.6864     4.4242     5.6033     3.7001     6.2300 

              H  25      H  26
              ----------------------
   H  25    0.0000 
   H  26    5.3176     0.0000 



ATOMIC CHARGES
  Cl   1   -0.1453996612
   N   2   -0.2972272314
   N   3   -0.3130069348
   N   4   -0.2227611635
   N   5   -0.2227611635
   C   6    0.0274381382
   C   7    0.0274381382
   C   8    0.0117797029
   C   9    0.0117797029
   C  10    0.2178036789
   C  11    0.0326199077
   C  12    0.0326199077
   C  13   -0.0253049788
   H  14    0.0477018759
   H  15    0.0477018759
   H  16    0.0477018759
   H  17    0.0477018759
   H  18    0.0439372410
   H  19    0.0439372410
   H  20    0.0439372410
   H  21    0.0439372410
   H  22    0.1220462693
   H  23    0.0830996190
   H  24    0.0830996190
   H  25    0.0647803206
   H  26    0.1453996612


BOND ANGLES
   6    2    7   C3  Npl   C3    119.999
   6    2   10   C3  Npl  Car    120.001
   7    2   10   C3  Npl  Car    120.001
   8    3    9   C3   N3   C3    119.999
   8    3   22   C3   N3   HC    120.001
   9    3   22   C3   N3   HC    120.001
  10    4   11  Car  Nar  Car    120.001
  10    5   12  Car  Nar  Car    120.001
   2    6    8  Npl   C3   C3    120.001
   2    6   14  Npl   C3   HC    160.002
   2    6   15  Npl   C3   HC     80.004
   8    6   14   C3   C3   HC     79.997
   8    6   15   C3   C3   HC    159.996
  14    6   15   HC   C3   HC     79.999
   2    7    9  Npl   C3   C3    120.001
   2    7   16  Npl   C3   HC     80.004
   2    7   17  Npl   C3   HC    160.002
   9    7   16   C3   C3   HC    159.996
   9    7   17   C3   C3   HC     79.997
  16    7   17   HC   C3   HC     79.999
   3    8    6   N3   C3   C3    120.001
   3    8   18   N3   C3   HC     80.004
   3    8   19   N3   C3   HC    160.002
   6    8   18   C3   C3   HC    159.996
   6    8   19   C3   C3   HC     79.997
  18    8   19   HC   C3   HC     79.999
   3    9    7   N3   C3   C3    120.001
   3    9   20   N3   C3   HC    160.002
   3    9   21   N3   C3   HC     80.004
   7    9   20   C3   C3   HC     79.997
   7    9   21   C3   C3   HC    159.996
  20    9   21   HC   C3   HC     79.999
   2   10    4  Npl  Car  Nar    120.001
   2   10    5  Npl  Car  Nar    120.001
   4   10    5  Nar  Car  Nar    119.999
   4   11   13  Nar  Car  Car    120.001
   4   11   23  Nar  Car   HC    119.997
  13   11   23  Car  Car   HC    120.002
   5   12   13  Nar  Car  Car    120.001
   5   12   24  Nar  Car   HC    119.997
  13   12   24  Car  Car   HC    120.002
  11   13   12  Car  Car  Car    119.999
  11   13   25  Car  Car   HC    120.001
  12   13   25  Car  Car   HC    120.001


TORSION ANGLES
   7    2    6    8      0.026
   7    2    6   14    179.974
   7    2    6   15    179.974
  10    2    6    8    179.974
  10    2    6   14      0.026
  10    2    6   15      0.026
   6    2    7    9      0.026
   6    2    7   16    179.974
   6    2    7   17    179.974
  10    2    7    9    179.974
  10    2    7   16      0.026
  10    2    7   17      0.026
   6    2   10    4    179.974
   6    2   10    5      0.026
   7    2   10    4      0.026
   7    2   10    5    179.974
   9    3    8    6      0.026
   9    3    8   18    179.974
   9    3    8   19    179.974
  22    3    8    6    179.974
  22    3    8   18      0.026
  22    3    8   19      0.026
   8    3    9    7      0.026
   8    3    9   20    179.974
   8    3    9   21    179.974
  22    3    9    7    179.974
  22    3    9   20      0.026
  22    3    9   21      0.026
  11    4   10    2    179.974
  11    4   10    5      0.026
  10    4   11   13      0.026
  10    4   11   23    179.974
  12    5   10    2    179.974
  12    5   10    4      0.026
  10    5   12   13      0.026
  10    5   12   24    179.974
   2    6    8    3      0.026
   2    6    8   18    179.974
   2    6    8   19    179.974
  14    6    8    3    179.974
  14    6    8   18      0.026
  14    6    8   19      0.026
  15    6    8    3    179.974
  15    6    8   18      0.026
  15    6    8   19      0.026
   2    7    9    3      0.026
   2    7    9   20    179.974
   2    7    9   21    179.974
  16    7    9    3    179.974
  16    7    9   20      0.026
  16    7    9   21      0.026
  17    7    9    3    179.974
  17    7    9   20      0.026
  17    7    9   21      0.026
   4   11   13   12      0.026
   4   11   13   25    179.974
  23   11   13   12    179.974
  23   11   13   25      0.026
   5   12   13   11      0.026
   5   12   13   25    179.974
  24   12   13   11    179.974
  24   12   13   25      0.026