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2-methylpyrimidine-5-carbaldehyde
2-methylpyrimidine-5-carbaldehyde ID: B187237
CAS:90905-33-2
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:n1c(ncc(c1)C=O)C	
FORMULA: C6H6N2O
MASS: 122.1246
EXACT MASS: 122.0480128
INTERATOMIC DISTANCES

              N   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   N   2    1.2921     0.0000 
   C   3    0.7500     0.7463     0.0000 
   C   4    1.2875     1.2859     1.4900     0.0000 
   C   5    0.7483     1.4875     1.2956     0.7375     0.0000 
   C   6    1.4859     0.7396     1.2875     0.7417     1.2822     0.0000 
   C   7    1.9727     1.9673     2.2383     0.7483     1.2875     1.2885 
   O   8    2.2342     2.5743     2.6875     1.2885     1.4859     1.9648 
   C   9    1.2931     1.2875     0.7396     2.2296     1.9736     1.9628 

              C   7      O   8      C   9
              ---------------------------------
   C   7    0.0000 
   O   8    0.7417     0.0000 
   C   9    2.9779     3.4113     0.0000 



ATOMIC CHARGES
   N   1   -0.2290411060
   N   2   -0.2290411060
   C   3    0.1396210239
   C   4    0.0804773205
   C   5    0.1050522172
   C   6    0.1050522172
   C   7    0.2372658343
   O   8   -0.2830370583
   C   9    0.0736506572


BOND ANGLES
   3    1    5  Car  Nar  Car    119.703
   3    2    6  Car  Nar  Car    120.105
   1    3    2  Nar  Car  Nar    119.430
   2    3    9  Nar  Car   C3    120.105
   1    3    9  Nar  Car   C3    120.466
   5    4    6  Car  Car  Car    120.184
   5    4    7  Car  Car   C2    120.113
   6    4    7  Car  Car   C2    119.703
   1    5    4  Nar  Car  Car    120.113
   2    6    4  Nar  Car  Car    120.466
   4    7    8  Car   C2   O2    119.703


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