Mrv1909 02112005232D          

 16 17  0  0  0  0            999 V2000
    0.7145   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -1.0314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.4436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10  3  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 11  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07577

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=C(C(N)=NC(N)=N1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N4/c1-2-9-10(8-6-4-3-5-7-8)11(13)16-12(14)15-9/h3-7H,2H2,1H3,(H4,13,14,15,16)

> <INCHI_KEY>
XREDUPOVEQDQQS-UHFFFAOYSA-N

> <FORMULA>
C12H14N4

> <MOLECULAR_WEIGHT>
214.2664

> <EXACT_MASS>
214.121846468

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9264711168501572

> <JCHEM_AVERAGE_POLARIZABILITY>
23.513644562481705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-ethyl-5-phenylpyrimidine-2,4-diamine

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
2.144258478

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.224906048147062

> <JCHEM_PKA_STRONGEST_BASIC>
7.773074161523224

> <JCHEM_POLAR_SURFACE_AREA>
77.82

> <JCHEM_REFRACTIVITY>
66.73720000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-ethyl-5-phenylpyrimidine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07577

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,4-Diamino-5-phenyl-6-ethylpyrimidine

> <SYNONYMS>
2,4-Diamino-6-ethyl-5-phenylpyrimidine

$$$$