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4-amino-2-morpholino-pyrimidine-5-carbonitrile
4-amino-2-morpholino-pyrimidine-5-carbonitrile ID: AN-36705
CAS:78318-43-1
Supplier:AN PharmaTech Co Ltd

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SMILES:O1CCN(CC1)c1nc(N)c(cn1)C#N	2794591
FORMULA: C9H11N5O
MASS: 205.2165
EXACT MASS: 205.0963600
INTERATOMIC DISTANCES

              O   1      N   2      N   3      N   4      N   5      N   6
              ------------------------------------------------------------------
   O   1    0.0000 
   N   2    2.0000     0.0000 
   N   3    3.6055     1.7320     0.0000 
   N   4    3.6056     1.7320     1.7320     0.0000 
   N   5    5.2915     3.4641     1.7321     3.0000     0.0000 
   N   6    7.0000     5.0000     3.6056     3.6055     2.6457     0.0000 
   C   7    1.7320     1.0001     2.6458     2.0000     4.3590     5.5678 
   C   8    1.7321     1.0000     2.0000     2.6457     3.6055     5.5677 
   C   9    1.0000     1.7321     3.4641     3.0000     5.1962     6.5575 
   C  10    1.0000     1.7321     3.0000     3.4641     4.5826     6.5575 
   C  11    3.0000     1.0000     1.0000     1.0000     2.6458     4.0000 
   C  12    4.5826     2.6458     1.0001     2.0000     1.0000     2.6457 
   C  13    4.5826     2.6457     2.0000     1.0000     2.6458     2.6458 
   C  14    5.0001     3.0000     1.7321     1.7321     1.7320     2.0000 
   C  15    6.0000     4.0000     2.6458     2.6458     2.0000     1.0000 
   H  16    2.0295     1.5968     3.1512     2.1944     4.8282     5.7988 
   H  17    2.3451     1.0812     2.4059     1.4332     4.0507     5.0342 
   H  18    2.3451     1.0812     1.4332     2.4059     2.9899     5.0342 
   H  19    2.0295     1.5967     2.1943     3.1512     3.6167     5.7988 
   H  20    1.0812     2.3452     4.0761     3.5889     5.8078     7.1642 
   H  21    1.5967     2.0295     3.7220     2.9561     5.4395     6.5606 
   H  22    1.5968     2.0296     2.9561     3.7221     4.3998     6.5607 
   H  23    1.0813     2.3452     3.5889     4.0762     5.1246     7.1642 
   H  24    5.0104     3.1407     2.6200     1.4158     3.1408     2.6009 
   H  25    5.2101     3.5191     1.8397     3.3533     0.6200     3.2380 
   H  26    5.8809     4.0130     2.2901     3.3533     0.6200     2.2146 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    1.0000     2.0000     0.0000 
   C  10    2.0000     1.0001     1.7320     0.0000 
   C  11    1.7321     1.7320     2.6458     2.6458     0.0000 
   C  12    3.4642     3.0000     4.3590     4.0001     1.7321     0.0000 
   C  13    3.0000     3.4641     4.0000     4.3589     1.7320     1.7321 
   C  14    3.6056     3.6056     4.5826     4.5827     2.0000     1.0000 
   C  15    4.5826     4.5826     5.5678     5.5678     3.0000     1.7320 
   H  16    0.6199     2.3451     1.0812     2.5068     2.1829     3.8918 
   H  17    0.6200     2.0295     1.5968     2.5068     1.4155     3.1022 
   H  18    2.0295     0.6199     2.5068     1.5968     1.4155     2.4267 
   H  19    2.3451     0.6200     2.5068     1.0813     2.1829     3.1671 
   H  20    1.5968     2.5069     0.6200     2.0295     3.2657     4.9780 
   H  21    1.0812     2.5068     0.6200     2.3451     2.8113     4.5430 
   H  22    2.5069     1.0813     2.3452     0.6201     2.8114     3.9400 
   H  23    2.5069     1.5968     2.0296     0.6200     3.2657     4.5876 
   H  24    3.3533     4.0130     4.3433     4.8708     2.2901     2.2901 
   H  25    4.4727     3.4849     5.2331     4.4187     2.8292     1.4158 
   H  26    4.8708     4.2100     5.7415     5.1928     3.1408     1.4157 

              C  13      C  14      C  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0001     0.0000 
   C  15    1.7321     1.0000     0.0000 
   H  16    3.1671     3.8982     4.8385     0.0000 
   H  17    2.4267     3.1102     4.0630     0.7971     0.0000 
   H  18    3.1021     3.1102     4.0631     2.6462     2.1560     0.0000 
   H  19    3.8917     3.8982     4.8385     2.9532     2.6462     0.7971 
   H  20    4.5875     5.1958     6.1775     1.5278     2.1653     3.0556 
   H  21    3.9399     4.6339     5.5909     0.7846     1.5278     2.9498 
   H  22    4.5430     4.6340     5.5909     3.0557     2.9499     1.5278 
   H  23    4.9780     5.1958     6.1775     2.9499     3.0557     2.1652 
   H  24    0.6200     1.4158     1.8397     3.4185     2.7467     3.6870 
   H  25    3.1408     2.2901     2.6200     4.9904     4.2428     2.8666 
   H  26    2.8292     1.8396     1.7732     5.3074     4.5177     3.5974 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.9499     0.0000 
   H  21    3.0556     0.7971     0.0000 
   H  22    0.7847     2.6464     2.9532     0.0000 
   H  23    1.5278     2.1562     2.6463     0.7971     0.0000 
   H  24    4.4690     4.9034     4.2029     5.0943     5.4858     0.0000 
   H  25    3.3916     5.8294     5.5403     4.1585     4.9190     3.6739 
   H  26    4.2354     6.3574     5.9513     5.0188     5.7400     3.2380 

              H  25      H  26
              ----------------------
   H  25    0.0000 
   H  26    1.0739     0.0000 



ATOMIC CHARGES
   O   1   -0.3766697839
   N   2   -0.2952254659
   N   3   -0.1984748222
   N   4   -0.2213642763
   N   5   -0.3419826774
   N   6   -0.1907089205
   C   7    0.0383809884
   C   8    0.0383809884
   C   9    0.0634690510
   C  10    0.0634690510
   C  11    0.2196560429
   C  12    0.1387961160
   C  13    0.0518762446
   C  14    0.1093190924
   C  15    0.1041254693
   H  16    0.0487127227
   H  17    0.0487127227
   H  18    0.0487127227
   H  19    0.0487127227
   H  20    0.0575344379
   H  21    0.0575344379
   H  22    0.0575344379
   H  23    0.0575344379
   H  24    0.0844775120
   H  25    0.1437433739
   H  26    0.1437433739


BOND ANGLES
   9    1   10   C3   O3   C3    120.001
   7    2    8   C3  Npl   C3    119.998
   7    2   11   C3  Npl  Car    120.001
   8    2   11   C3  Npl  Car    120.001
  11    3   12  Car  Nar  Car    120.001
  11    4   13  Car  Nar  Car    120.001
  12    5   25  Car  Npl   HC    120.001
  12    5   26  Car  Npl   HC    119.998
  25    5   26   HC  Npl   HC    120.002
   2    7    9  Npl   C3   C3    120.001
   2    7   16  Npl   C3   HC    159.999
   2    7   17  Npl   C3   HC     79.990
   9    7   16   C3   C3   HC     80.000
   9    7   17   C3   C3   HC    160.009
  16    7   17   HC   C3   HC     80.009
   2    8   10  Npl   C3   C3    119.998
   2    8   18  Npl   C3   HC     79.995
   2    8   19  Npl   C3   HC    160.004
  10    8   18   C3   C3   HC    160.007
  10    8   19   C3   C3   HC     79.998
  18    8   19   HC   C3   HC     80.009
   1    9    7   O3   C3   C3    120.001
   1    9   20   O3   C3   HC     79.997
   1    9   21   O3   C3   HC    160.004
   7    9   20   C3   C3   HC    160.002
   7    9   21   C3   C3   HC     79.995
  20    9   21   HC   C3   HC     80.007
   1   10    8   O3   C3   C3    120.001
   1   10   22   O3   C3   HC    160.003
   1   10   23   O3   C3   HC     80.006
   8   10   22   C3   C3   HC     79.996
   8   10   23   C3   C3   HC    159.993
  22   10   23   HC   C3   HC     79.997
   2   11    3  Npl  Car  Nar    119.999
   2   11    4  Npl  Car  Nar    120.001
   3   11    4  Nar  Car  Nar    120.001
   3   12    5  Nar  Car  Npl    120.001
   3   12   14  Nar  Car  Car    119.998
   5   12   14  Npl  Car  Car    120.001
   4   13   14  Nar  Car  Car    120.001
   4   13   24  Nar  Car   HC    120.001
  14   13   24  Car  Car   HC    119.998
  12   14   13  Car  Car  Car    119.998
  12   14   15  Car  Car   C1    120.001
  13   14   15  Car  Car   C1    120.001
   6   15   14   N1   C1  Car    179.974


TORSION ANGLES
  10    1    9    7      0.026
  10    1    9   20    179.974
  10    1    9   21    179.974
   9    1   10    8      0.026
   9    1   10   22    179.974
   9    1   10   23    179.974
   8    2    7    9      0.026
   8    2    7   16    179.974
   8    2    7   17    179.974
  11    2    7    9    179.974
  11    2    7   16      0.026
  11    2    7   17      0.026
   7    2    8   10      0.026
   7    2    8   18    179.974
   7    2    8   19    179.974
  11    2    8   10    179.974
  11    2    8   18      0.026
  11    2    8   19      0.026
   7    2   11    3    179.974
   7    2   11    4      0.026
   8    2   11    3      0.026
   8    2   11    4    179.974
  12    3   11    2    179.974
  12    3   11    4      0.026
  11    3   12    5    179.974
  11    3   12   14      0.026
  13    4   11    2    179.974
  13    4   11    3      0.026
  11    4   13   14      0.026
  11    4   13   24    179.974
  25    5   12    3      0.026
  25    5   12   14    179.974
  26    5   12    3    179.974
  26    5   12   14      0.026
   2    7    9    1      0.026
   2    7    9   20    179.974
   2    7    9   21    179.974
  16    7    9    1    179.974
  16    7    9   20      0.026
  16    7    9   21      0.026
  17    7    9    1    179.974
  17    7    9   20      0.026
  17    7    9   21      0.026
   2    8   10    1      0.026
   2    8   10   22    179.974
   2    8   10   23    179.974
  18    8   10    1    179.974
  18    8   10   22      0.026
  18    8   10   23      0.026
  19    8   10    1    179.974
  19    8   10   22      0.026
  19    8   10   23      0.026
   3   12   14   13      0.026
   3   12   14   15    179.974
   5   12   14   13    179.974
   5   12   14   15      0.026
   4   13   14   12      0.026
   4   13   14   15    179.974
  24   13   14   12    179.974
  24   13   14   15      0.026
  12   14   15    6    180.000
  13   14   15    6    180.000