Mrv1652304272018252D          

  8  8  0  0  0  0            999 V2000
    0.4125   -2.1435    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   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    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  6  1  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005487

> <DATABASE_NAME>
CDB

> <SMILES>
CNC1=CN=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C5H7N3/c1-6-5-2-7-4-8-3-5/h2-4,6H,1H3

> <INCHI_KEY>
XGFYAAUZMZFRRN-UHFFFAOYSA-N

> <FORMULA>
C5H7N3

> <MOLECULAR_WEIGHT>
109.132

> <EXACT_MASS>
109.063997237

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.026995151174084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-methylpyrimidin-5-amine

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
-0.47748641666666664

> <ALOGPS_LOGS>
-0.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.923256427791872

> <JCHEM_POLAR_SURFACE_AREA>
37.81

> <JCHEM_REFRACTIVITY>
32.9161

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.42e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methylpyrimidin-5-amine

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005487

> <GENERIC_NAME>
N-Methylpyrimidin-5-amine

$$$$