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2-ethoxy-5-fluoro-1H-pyrimidin-6-one
2-ethoxy-5-fluoro-1H-pyrimidin-6-one ID: AN-40187
CAS:56177-80-1
Supplier:AN PharmaTech Co Ltd

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SMILES:Fc1c(=O)[nH]c(OCC)nc1	92041
FORMULA: C6H7FN2O2
MASS: 158.1304
EXACT MASS: 158.0491557
INTERATOMIC DISTANCES

              F   1      O   2      O   3      N   4      N   5      C   6
              ------------------------------------------------------------------
   F   1    0.0000 
   O   2    4.0001     0.0000 
   O   3    2.0000     3.4642     0.0000 
   N   4    2.6458     1.7321     1.7321     0.0000 
   N   5    2.6458     1.7321     3.0000     1.7320     0.0000 
   C   6    4.5826     1.0000     4.3590     2.6458     2.0000     0.0000 
   C   7    3.0000     1.0001     2.6458     1.0000     1.0000     1.7321 
   C   8    5.5678     1.7320     5.1962     3.4641     3.0000     1.0000 
   C   9    1.7321     2.6458     1.0001     1.0000     2.0000     3.4641 
   C  10    1.0001     3.0000     1.7321     1.7320     1.7320     3.6055 
   C  11    1.7321     2.6458     2.6458     2.0000     1.0000     3.0000 
   H  12    4.0630     1.0812     4.0507     2.4059     1.4332     0.6200 
   H  13    4.8385     1.5967     4.8282     3.1512     2.1944     0.6199 
   H  14    3.1408     1.8397     1.8397     0.6200     2.2901     2.8292 
   H  15    5.6973     2.1114     5.5323     3.8121     3.0634     1.1766 
   H  16    6.1810     2.2900     5.7415     4.0130     3.6200     1.6199 
   H  17    5.5055     1.5200     4.9156     3.1995     3.0634     1.1766 
   H  18    1.8397     3.1408     3.1408     2.6200     1.4158     3.3533 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6458     0.0000 
   C   9    1.7320     4.3589     0.0000 
   C  10    2.0000     4.5826     1.0000     0.0000 
   C  11    1.7320     4.0000     1.7320     1.0000     0.0000 
   H  12    1.4155     1.5968     3.1021     3.1101     2.4267     0.0000 
   H  13    2.1829     1.0812     3.8917     3.8981     3.1671     0.7971 
   H  14    1.4158     3.5191     1.4158     2.2901     2.6200     2.7169 
   H  15    2.9083     0.6200     4.6402     4.7390     4.0478     1.6344 
   H  16    3.2380     0.6200     4.9339     5.1927     4.6200     2.2128 
   H  17    2.5121     0.6200     4.1517     4.5067     4.0477     1.7880 
   H  18    2.2901     4.3433     2.2901     1.4158     0.6200     2.7467 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    3.3946     0.0000 
   H  15    0.8924     3.9474     0.0000 
   H  16    1.6309     4.0130     0.8768     0.0000 
   H  17    1.5200     3.1552     1.2399     0.8768     0.0000 
   H  18    3.4185     3.2400     4.3108     4.9591     4.4626     0.0000 




ATOMIC CHARGES
   F   1   -0.1981988111
   O   2   -0.4639219639
   O   3   -0.2645854525
   N   4   -0.2745259985
   N   5   -0.2018858087
   C   6    0.0898454191
   C   7    0.2982649921
   C   8   -0.0305803838
   C   9    0.2893894476
   C  10    0.2054945912
   C  11    0.0734431305
   H  12    0.0694535489
   H  13    0.0694535489
   H  14    0.1734461011
   H  15    0.0262270668
   H  16    0.0262270668
   H  17    0.0262270668
   H  18    0.0862264387


BOND ANGLES
   6    2    7   C3   O3  Car    120.001
   7    4    9  Car  Nar  Car    119.999
   7    4   14  Car  Nar   HC    120.001
   9    4   14  Car  Nar   HC    120.001
   7    5   11  Car  Nar  Car    120.001
   2    6    8   O3   C3   C3    119.999
   2    6   12   O3   C3   HC     79.993
   2    6   13   O3   C3   HC    160.002
   8    6   12   C3   C3   HC    160.009
   8    6   13   C3   C3   HC     80.000
  12    6   13   HC   C3   HC     80.009
   2    7    4   O3  Car  Nar    120.001
   2    7    5   O3  Car  Nar    119.998
   4    7    5  Nar  Car  Nar    120.001
   6    8   15   C3   C3   HC     90.001
   6    8   16   C3   C3   HC    179.974
   6    8   17   C3   C3   HC     89.999
  15    8   16   HC   C3   HC     90.000
  15    8   17   HC   C3   HC    179.974
  16    8   17   HC   C3   HC     90.000
   3    9    4   O2  Car  Nar    120.001
   3    9   10   O2  Car  Car    119.998
   4    9   10  Nar  Car  Car    120.001
   1   10    9    F  Car  Car    119.998
   1   10   11    F  Car  Car    120.001
   9   10   11  Car  Car  Car    120.001
   5   11   10  Nar  Car  Car    119.999
   5   11   18  Nar  Car   HC    120.001
  10   11   18  Car  Car   HC    120.001


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