Mrv1652306031606002D          

  9  9  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042606

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC(C)=NC(O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8N2O/c1-4-3-5(2)8-6(9)7-4/h3H,1-2H3,(H,7,8,9)

> <INCHI_KEY>
WHEQVHAIRSPYDK-UHFFFAOYSA-N

> <FORMULA>
C6H8N2O

> <MOLECULAR_WEIGHT>
124.143

> <EXACT_MASS>
124.063662886

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.8968407054837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,6-dimethylpyrimidin-2-ol

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
0.6876964943333334

> <ALOGPS_LOGS>
-0.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.867688873954265

> <JCHEM_PKA_STRONGEST_BASIC>
0.8507016792474063

> <JCHEM_POLAR_SURFACE_AREA>
46.010000000000005

> <JCHEM_REFRACTIVITY>
33.8322

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,6-dimethylpyrimidin-2-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
4,6-dimethyl-1,2-dihydropyrimidin-2-one

> <CAS>
108-79-2

$$$$