3D structure for 4-(2,4-Dimethyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]-2-pyrimidinamine (DB02915)

447958
  -OEChem-03271814043D

37 39  0     0  0  0  0  0  0999 V2000
    4.6494   -0.7431    0.6453 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5351   -2.5138    0.6890 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9759   -0.8940    0.7536 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2800   -1.6506   -1.1626 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084    2.4561    0.0779 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2746    1.0576    0.0084 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3457   -2.6839   -0.4574 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5144    3.4550    0.0527 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264   -0.3852   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    0.9609   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5861   -1.5386   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6621    1.5187    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7464   -0.3357    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927    2.3163    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4547   -2.3837    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748    0.2614    0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8918    1.8487   -0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5170   -0.6657    0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9339    0.9216   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4673    2.0501   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2857   -1.6529   -1.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8603   -1.3273    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524    3.2847    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5165   -3.3566    0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068    3.4206   -0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5519   -0.0203    1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0504    2.8247   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551   -1.6364    1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8883    1.1876   -0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470    1.9893   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4670   -1.6836   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1212   -0.8215   -1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2415   -2.5762   -1.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358    4.1993    0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2508   -4.3556    0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4678   -3.0771    0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6603   -3.4214    1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 25  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  2  0  0  0  0
  8 14  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 13 22  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 23  2  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02915

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MEZFDQUDLQCVNX-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 4-(2,4-Dimethyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]-2-pyrimidinamine (DB02915)

Structure for 4-(2,4-Dimethyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]-2-pyrimidinamine (DB02915)