Mrv1652304272018162D          

  9  9  0  0  0  0            999 V2000
   -0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005397

> <DATABASE_NAME>
CDB

> <SMILES>
CCC1=NC=C(C)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N2/c1-3-7-8-4-6(2)5-9-7/h4-5H,3H2,1-2H3

> <INCHI_KEY>
OMLPMARWXCPTLC-UHFFFAOYSA-N

> <FORMULA>
C7H10N2

> <MOLECULAR_WEIGHT>
122.171

> <EXACT_MASS>
122.08439833

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.890946006505203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethyl-5-methylpyrimidine

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
1.7034995686666665

> <ALOGPS_LOGS>
-0.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.29359383205588

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
37.0148

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethyl-5-methylpyrimidine

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005397

> <GENERIC_NAME>
Pyrimidine, 2-ethyl-5-methyl-

$$$$