Mrv0541 05041406522D          

  7  7  0  0  0  0            999 V2000
    0.7145   -0.4125    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   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
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045806

> <DATABASE_NAME>
chemdb

> <SMILES>
N=C1NC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C4H5N3/c5-4-6-2-1-3-7-4/h1-3H,(H2,5,6,7)

> <INCHI_KEY>
LJXQPZWIHJMPQQ-UHFFFAOYSA-N

> <FORMULA>
C4H5N3

> <MOLECULAR_WEIGHT>
95.1026

> <EXACT_MASS>
95.048347175

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
9.064462460768487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dihydropyrimidin-2-imine

> <ALOGPS_LOGP>
-0.64

> <JCHEM_LOGP>
-0.8258284175537358

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.897687391891307

> <JCHEM_PKA_STRONGEST_BASIC>
16.18244829710814

> <JCHEM_POLAR_SURFACE_AREA>
48.24

> <JCHEM_REFRACTIVITY>
37.7508

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-dihydro-2-iminopyrimidine

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-aminopyrimidine

> <CAS>
109-12-6

$$$$