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ethyl 2-methylpyrimidine-5-carboxylate
ethyl 2-methylpyrimidine-5-carboxylate ID: B187235
CAS:2134-38-5
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(C(=O)OCC)cnc(nc1)C	
FORMULA: C8H10N2O2
MASS: 166.1772
EXACT MASS: 166.0742276
INTERATOMIC DISTANCES

              C   1      C   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7411     0.0000 
   N   3    1.2900     1.9673     0.0000 
   N   4    1.2875     1.9645     1.2879     0.0000 
   C   5    1.4900     2.2311     0.7391     0.7500     0.0000 
   C   6    0.7417     1.2843     0.7468     1.4859     1.2875     0.0000 
   C   7    0.7447     1.2875     1.4875     0.7411     1.2915     1.2864 
   O   8    1.2843     0.7417     2.5743     2.2270     2.6816     1.9621 
   O   9    1.2875     0.7447     2.2326     2.5750     2.6820     1.4859 
   C  10    2.2368     2.9779     1.2875     1.2972     0.7468     1.9709 
   C  11    1.4859     1.2864     1.9693     2.6797     2.5750     1.2875 
   C  12    2.2233     1.9614     2.5708     3.3997     3.2329     1.9604 

              C   7      O   8      O   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    1.4859     0.0000 
   O   9    1.9685     1.2864     0.0000 
   C  10    1.9736     3.4113     3.4116     0.0000 
   C  11    2.2305     1.9634     0.7417     3.2435     0.0000 
   C  12    2.9680     2.5686     1.2822     3.8583     0.7375     0.0000 




ATOMIC CHARGES
   C   1    0.1138371687
   C   2    0.3442713075
   N   3   -0.2289312437
   N   4   -0.2289312437
   C   5    0.1396242642
   C   6    0.1082244003
   C   7    0.1082244003
   O   8   -0.2447829789
   O   9   -0.4453638076
   C  10    0.0736506713
   C  11    0.2088950757
   C  12    0.0512819860


BOND ANGLES
   2    1    6   C2  Car  Car    120.021
   2    1    7   C2  Car  Car    120.116
   6    1    7  Car  Car  Car    119.863
   1    2    8  Car   C2   O2    120.021
   1    2    9  Car   C2   O3    120.116
   8    2    9   O2   C2   O3    119.863
   5    3    6  Car  Nar  Car    120.111
   5    4    7  Car  Nar  Car    120.021
   4    5   10  Nar  Car   C3    120.143
   3    5    4  Nar  Car  Nar    119.746
   3    5   10  Nar  Car   C3    120.111
   1    6    3  Car  Car  Nar    120.143
   1    7    4  Car  Car  Nar    120.116
   2    9   11   C2   O3   C3    119.863
   9   11   12   O3   C3   C3    120.184


TORSION ANGLES
   8    2    1    6    179.974
   8    2    1    7      0.026
   9    2    1    6      0.026
   9    2    1    7    179.974
   5    3    6    1      0.026
   5    4    7    1      0.026
  10    5    4    7    179.974
   3    5    4    7      0.026
   3    6    1    2    179.974
   3    6    1    7      0.026
   4    7    1    2    179.974
   4    7    1    6      0.026
  11    9    2    1      0.026
  11    9    2    8    179.974
  12   11    9    2    179.974
   4    5    3    6      0.026
  10    5    3    6    179.974