3D structure for N-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-N',N'-DIMETHYL-BENZENE-1,4-DIAMINE (DB07562)

447962
  -OEChem-10051721053D

42 44  0     0  0  0  0  0  0999 V2000
    3.2075    1.1246    1.5615 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9823    1.5840   -0.0473 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706   -2.3368    0.0314 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753   -1.0254    0.0521 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7871    2.3831   -0.6209 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1042   -3.4317    0.0696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9745    0.5979   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9800   -1.3523    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919    0.3317    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2162   -0.6354    0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7353    0.8559   -0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239   -0.9901    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2189   -1.6103    0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7382   -0.1192   -0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    1.1542   -0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358   -2.2610    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8047    2.4769    0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9592    1.6550    1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0463    2.5487   -1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1201   -2.1170    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556    0.8381   -2.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489   -3.3226    0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3022    3.6514    1.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1734   -0.8726    1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134    1.8064   -1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4198   -2.5677    1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8048    0.1099   -1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3121   -3.2835    0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7422    0.9023    0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4469    2.6361    1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4923    1.5102    2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0374    3.0127   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8647    2.0760   -2.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3159    3.3503   -0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021   -2.0742    0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4886    1.6796   -3.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7748   -0.0286   -2.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1184    0.6152   -2.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9900   -4.2626    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5122    4.0845    2.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1454    3.3793    2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6467    4.4289    0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  3 28  1  0  0  0  0
  4 12  2  0  0  0  0
  4 16  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  2  0  0  0  0
  6 16  2  0  0  0  0
  6 22  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 12 20  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 21  1  0  0  0  0
 17 23  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07562

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)C1=CC=C(NC2=NC(=CC=N2)C2=C(C)N=C(C)S2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N5S/c1-11-16(23-12(2)19-11)15-9-10-18-17(21-15)20-13-5-7-14(8-6-13)22(3)4/h5-10H,1-4H3,(H,18,20,21)

> <INCHI_KEY>
FGGSNQOBRJVAKL-UHFFFAOYSA-N

> <FORMULA>
C17H19N5S

> <MOLECULAR_WEIGHT>
325.431

> <EXACT_MASS>
325.136116323

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0662686466310223

> <JCHEM_AVERAGE_POLARIZABILITY>
35.99924573593101

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N1,N1-dimethylbenzene-1,4-diamine

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
3.219500566333333

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.566528175019123

> <JCHEM_PKA_STRONGEST_BASIC>
5.850867997619316

> <JCHEM_POLAR_SURFACE_AREA>
53.940000000000005

> <JCHEM_REFRACTIVITY>
94.37199999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 N-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-N',N'-DIMETHYL-BENZENE-1,4-DIAMINE (DB07562)

Structure for N-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-N',N'-DIMETHYL-BENZENE-1,4-DIAMINE (DB07562)