Mrv1652306031608422D          

 10 10  0  0  0  0            999 V2000
    2.1434   -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    0.8250    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
    0.0000   -0.0000    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   -0.4125    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    0.8250    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
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  9  2  2  0  0  0  0
  9  4  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044944

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H5Cl2N3/c1-2-9-4(6)3(8)5(7)10-2/h8H2,1H3

> <INCHI_KEY>
FKRXXAMAHOGYNT-UHFFFAOYSA-N

> <FORMULA>
C5H5Cl2N3

> <MOLECULAR_WEIGHT>
178.02

> <EXACT_MASS>
176.9860526

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
15.551246419805686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,6-dichloro-2-methylpyrimidin-5-amine

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
1.4891855456666665

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.78893870928176

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4310662851963395

> <JCHEM_POLAR_SURFACE_AREA>
51.8

> <JCHEM_REFRACTIVITY>
43.7793

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,6-dichloro-2-methylpyrimidin-5-amine

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-amino-4,6-dichloro-2-methylpyrimidine

> <CAS>
39906-04-2

$$$$