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6-amino-1-isobutyl-pyrimidine-2,4-dione
6-amino-1-isobutyl-pyrimidine-2,4-dione ID: AN-40270
CAS:56075-75-3
Supplier:AN PharmaTech Co Ltd

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SMILES:O=c1n(CC(C)C)c(N)cc(=O)[nH]1	853898
FORMULA: C8H13N3O2
MASS: 183.2077
EXACT MASS: 183.1007767
INTERATOMIC DISTANCES

              O   1      O   2      N   3      N   4      N   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.4641     0.0000 
   N   3    1.7320     3.0000     0.0000 
   N   4    1.7320     1.7320     1.7320     0.0000 
   N   5    3.4641     3.4641     1.7321     3.0000     0.0000 
   C   6    1.7320     4.5826     1.7320     3.0000     3.0000     0.0000 
   C   7    2.0000     4.0000     1.0000     2.6457     2.0000     1.0000 
   C   8    2.6457     5.5678     2.6457     4.0000     3.6056     1.0000 
   C   9    1.0000     4.3589     2.0000     2.6457     3.6055     1.0000 
   C  10    2.6457     2.6457     1.0000     2.0000     1.0001     2.6457 
   C  11    1.0000     2.6457     1.0000     1.0000     2.6458     2.0000 
   C  12    2.9999     1.7320     1.7320     1.7320     1.7321     3.4641 
   C  13    2.6457     1.0000     2.0000     1.0000     2.6458     3.6055 
   H  14    1.2346     3.9755     1.2346     2.3800     2.7431     0.6200 
   H  15    2.5068     3.9399     1.0812     2.8113     1.4332     1.5968 
   H  16    2.5068     4.5875     1.5967     3.2657     2.1943     1.0813 
   H  17    2.9083     5.5055     2.5121     4.0478     3.1879     1.1766 
   H  18    3.2380     6.1810     3.2380     4.6200     4.0601     1.6200 
   H  19    2.5121     5.6972     2.9083     4.0478     4.0751     1.1766 
   H  20    1.5679     4.9753     2.5557     3.2566     4.0750     1.1766 
   H  21    0.8743     4.3318     2.3716     2.6009     4.0602     1.6200 
   H  22    0.5573     3.7437     1.4955     2.0403     3.1879     1.1766 
   H  23    3.6200     1.8397     2.2901     2.2901     1.8397     4.0130 
   H  24    1.8397     1.8397     2.2901     0.6201     3.6201     3.3533 
   H  25    4.0130     3.5192     2.2901     3.3533     0.6200     3.6200 
   H  26    3.5191     4.0131     1.8397     3.3533     0.6200     2.7431 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.7320     1.7320     0.0000 
   C  10    1.7320     3.4641     2.9999     0.0000 
   C  11    1.7320     3.0000     1.7320     1.7320     0.0000 
   C  12    2.6457     4.3589     3.6055     1.0000     2.0000     0.0000 
   C  13    3.0000     4.5826     3.4641     1.7320     1.7320     1.0000 
   H  14    0.8743     1.6200     0.8743     2.2145     1.3800     2.9435 
   H  15    0.6200     2.1829     2.3451     1.4155     2.0295     2.4059 
   H  16    0.6200     1.4156     2.0295     2.1828     2.3451     3.1512 
   H  17    1.5200     0.6200     2.1114     3.1995     3.0634     4.1517 
   H  18    2.2901     0.6200     2.2901     4.0130     3.6200     4.9340 
   H  19    2.1114     0.6200     1.5200     3.8121     3.0634     4.6402 
   H  20    2.1114     1.5200     0.6200     3.5504     2.3520     4.2047 
   H  21    2.2901     2.2901     0.6201     3.3533     1.8397     3.8242 
   H  22    1.5200     2.1114     0.6200     2.4824     1.1121     3.0147 
   H  23    3.1408     4.8708     4.2100     1.4158     2.6200     0.6201 
   H  24    3.1408     4.3433     2.8292     2.6200     1.4158     2.2901 
   H  25    2.6200     4.2100     4.2100     1.4158     3.1408     1.8397 
   H  26    1.7733     3.2069     3.4849     1.4158     2.8292     2.2901 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    3.0074     0.0000 
   H  15    2.9561     1.4767     0.0000 
   H  16    3.5889     1.2868     0.7971     0.0000 
   H  17    4.5067     1.7346     1.8217     1.0254     0.0000 
   H  18    5.1927     2.2400     2.6726     1.8777     0.8768     0.0000 
   H  19    4.7390     1.7346     2.6421     1.9301     1.2400     0.8768 
   H  20    4.0840     1.3470     2.7298     2.2546     2.0379     1.9721 
   H  21    3.5192     1.4158     2.8867     2.6368     2.7145     2.8059 
   H  22    2.8441     0.6949     2.0774     1.9808     2.3520     2.7145 
   H  23    1.4158     3.5192     2.8161     3.5955     4.6147     5.4271 
   H  24    1.4158     2.7431     3.3700     3.7574     4.4626     4.9592 
   H  25    2.8292     3.3533     2.0484     2.7951     3.7711     4.6468 
   H  26    3.1408     2.6111     1.1541     1.7992     2.7290     3.6056 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    1.1121     0.0000 
   H  21    1.9721     0.8768     0.0000 
   H  22    2.0379     1.2399     0.8769     0.0000 
   H  23    5.1887     4.8031     4.4422     3.6260     0.0000 
   H  24    4.3108     3.4074     2.6457     2.2732     2.8060     0.0000 
   H  25    4.6900     4.6900     4.6469     3.7711     1.7320     3.9666 
   H  26    3.7270     3.8839     4.0017     3.1580     2.4522     3.9666 

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



ATOMIC CHARGES
   O   1   -0.2464215296
   O   2   -0.2676604962
   N   3   -0.2817217074
   N   4   -0.2748374973
   N   5   -0.3442153784
   C   6   -0.0285012090
   C   7    0.0315241625
   C   8   -0.0610450555
   C   9   -0.0610450555
   C  10    0.1051635690
   C  11    0.3306695051
   C  12    0.0408025628
   C  13    0.2557496588
   H  14    0.0312628937
   H  15    0.0496163713
   H  16    0.0496163713
   H  17    0.0232881189
   H  18    0.0232881189
   H  19    0.0232881189
   H  20    0.0232881189
   H  21    0.0232881189
   H  22    0.0232881189
   H  23    0.0705596491
   H  24    0.1734302069
   H  25    0.1436621325
   H  26    0.1436621325


BOND ANGLES
   7    3   10   C3  Nar  Car    120.001
   7    3   11   C3  Nar  Car    120.001
  10    3   11  Car  Nar  Car    119.999
  11    4   13  Car  Nar  Car    120.001
  11    4   24  Car  Nar   HC    119.997
  13    4   24  Car  Nar   HC    120.002
  10    5   25  Car  Npl   HC    120.000
  10    5   26  Car  Npl   HC    119.998
  25    5   26   HC  Npl   HC    120.002
   7    6    8   C3   C3   C3    120.001
   7    6    9   C3   C3   C3    119.999
   7    6   14   C3   C3   HC     59.999
   8    6    9   C3   C3   C3    120.001
   8    6   14   C3   C3   HC    179.974
   9    6   14   C3   C3   HC     59.999
   3    7    6  Nar   C3   C3    120.001
   3    7   15  Nar   C3   HC     79.997
   3    7   16  Nar   C3   HC    159.996
   6    7   15   C3   C3   HC    160.002
   6    7   16   C3   C3   HC     80.004
  15    7   16   HC   C3   HC     79.999
   6    8   17   C3   C3   HC     90.000
   6    8   18   C3   C3   HC    179.974
   6    8   19   C3   C3   HC     90.000
  17    8   18   HC   C3   HC     90.000
  17    8   19   HC   C3   HC    179.974
  18    8   19   HC   C3   HC     90.000
   6    9   20   C3   C3   HC     90.001
   6    9   21   C3   C3   HC    179.974
   6    9   22   C3   C3   HC     89.999
  20    9   21   HC   C3   HC     89.995
  20    9   22   HC   C3   HC    179.974
  21    9   22   HC   C3   HC     90.005
   3   10    5  Nar  Car  Npl    120.001
   3   10   12  Nar  Car  Car    120.001
   5   10   12  Npl  Car  Car    119.998
   1   11    3   O2  Car  Nar    119.999
   1   11    4   O2  Car  Nar    120.001
   3   11    4  Nar  Car  Nar    120.001
  10   12   13  Car  Car  Car    120.001
  10   12   23  Car  Car   HC    119.997
  13   12   23  Car  Car   HC    120.002
   2   13    4   O2  Car  Nar    120.001
   2   13   12   O2  Car  Car    120.001
   4   13   12  Nar  Car  Car    119.999


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