Mrv1718003271814042D          

 24 26  0  0  0  0            999 V2000
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   -0.7507    3.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7507    0.1435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3927   -0.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0907   -3.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756   -4.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  2  1  0  0  0  0
  5  6  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB02915

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC(C)=C(S1)C1=CC=NC(NC2=CC=C(C=C2)C(F)(F)F)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13F3N4S/c1-9-14(24-10(2)21-9)13-7-8-20-15(23-13)22-12-5-3-11(4-6-12)16(17,18)19/h3-8H,1-2H3,(H,20,22,23)

> <INCHI_KEY>
MEZFDQUDLQCVNX-UHFFFAOYSA-N

> <FORMULA>
C16H13F3N4S

> <MOLECULAR_WEIGHT>
350.361

> <EXACT_MASS>
350.081301741

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
32.82635756867269

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
3.989305189333334

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.067005977751396

> <JCHEM_PKA_STRONGEST_BASIC>
2.6479757947326976

> <JCHEM_POLAR_SURFACE_AREA>
50.7

> <JCHEM_REFRACTIVITY>
85.9171

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02915

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00927

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2,4-Dimethyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]-2-pyrimidinamine

$$$$