Mrv1652306031608002D          

 10 10  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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    2.8875    0.0000 N   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
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  2  3  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  4  2  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044290

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=NC(=N)C(=CN1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,1H3,(H2,8,9,10)

> <INCHI_KEY>
YBPNIILOUYAGIF-UHFFFAOYSA-N

> <FORMULA>
C6H6N4

> <MOLECULAR_WEIGHT>
134.142

> <EXACT_MASS>
134.059246209

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
13.163753808051514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-imino-2-methyl-1,4-dihydropyrimidine-5-carbonitrile

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-0.9592671406666666

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.14890112942653

> <JCHEM_PKA_STRONGEST_BASIC>
1.6564712447464605

> <JCHEM_POLAR_SURFACE_AREA>
72.03

> <JCHEM_REFRACTIVITY>
46.8753

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-imino-2-methyl-1H-pyrimidine-5-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-amino-2-methylpyrimidine-5-carbonitrile

> <CAS>
698-29-3

$$$$