3D structure for 4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Ylamine (DB02091)

447956
  -OEChem-10051719483D

24 25  0     0  0  0  0  0  0999 V2000
    1.8383    1.4017   -0.3363 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8479   -0.9289    0.1447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280   -0.6892   -0.2743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3706    0.6934    0.0747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5892   -1.5460   -0.5914 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562    0.1205    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4753   -1.0371    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606    0.3689    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527    0.3121   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9133   -2.3599    0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1677    1.6040    0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5308    0.8118   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5436    1.7090    0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7548   -0.4603   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040   -2.2843    1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043   -2.8022   -0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7048   -3.0513    0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5666    2.4562    0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6650    1.2056   -1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7688    1.6029    0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2562    0.0040   -0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0345    2.6395    0.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1731   -2.4330   -0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5924   -1.4237   -0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  2  0  0  0  0
  3  8  2  0  0  0  0
  3 14  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  2  0  0  0  0
  5 14  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02091

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NC(C)=C(S1)C1=NC(N)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N4S/c1-5-8(14-6(2)12-5)7-3-4-11-9(10)13-7/h3-4H,1-2H3,(H2,10,11,13)

> <INCHI_KEY>
CTFDMGIBHFQWKB-UHFFFAOYSA-N

> <FORMULA>
C9H10N4S

> <MOLECULAR_WEIGHT>
206.267

> <EXACT_MASS>
206.06261703

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0013730338475399255

> <JCHEM_AVERAGE_POLARIZABILITY>
21.534357628305504

> <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)pyrimidin-2-amine

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
0.8426049783333331

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.35930563498738

> <JCHEM_PKA_STRONGEST_BASIC>
3.2899061017416122

> <JCHEM_POLAR_SURFACE_AREA>
64.69

> <JCHEM_REFRACTIVITY>
56.157599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Ylamine (DB02091)

Structure for 4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Ylamine (DB02091)