Mrv1652306031607372D          

 10 10  0  0  0  0            999 V2000
    2.1434    1.2375    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044053

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=NC(C)=C(Cl)C(=N)N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8ClN3/c1-3-5(7)6(8)10-4(2)9-3/h1-2H3,(H2,8,9,10)

> <INCHI_KEY>
BKFCZKYCVQQMCX-UHFFFAOYSA-N

> <FORMULA>
C6H8ClN3

> <MOLECULAR_WEIGHT>
157.6

> <EXACT_MASS>
157.040675

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
15.425979498112932

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-chloro-2,6-dimethyl-3,4-dihydropyrimidin-4-imine

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
0.4775359203333336

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.507025143411817

> <JCHEM_PKA_STRONGEST_BASIC>
1.2422660624305535

> <JCHEM_POLAR_SURFACE_AREA>
48.24

> <JCHEM_REFRACTIVITY>
52.4321

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-2,6-dimethyl-3H-pyrimidin-4-imine

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-Amino-5-chloro-2,6-dimethylpyrimidine

> <CAS>
2858-20-0

$$$$