3D structure for 4-[1-(2,6-dichlorobenzyl)-2-methyl-1H-imidazol-4-yl]pyrimidin-2-amine (DB08076)

2766552
  -OEChem-10051721143D

35 37  0     0  0  0  0  0  0999 V2000
   -2.6746   -0.1805   -2.7263 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773   -0.1802    2.7264 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574   -1.5326    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821   -2.3626   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    1.1131    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7947    1.3123   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4273    3.2190    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204   -1.4759    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -2.6559    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611   -0.4530   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7183   -0.0624    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266   -0.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5791   -4.0146   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374   -0.2304    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503    0.5950   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9504    0.5957    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4142    1.9105   -1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4143    1.9113    1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6463    2.5686   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7662   -0.8638   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693   -0.0349   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5441    1.8121    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672   -2.0452    0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5674   -2.0455   -0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2675    0.5768   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951   -4.1784    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946   -4.1778   -0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2140   -4.7692   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5996    2.4373   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6000    2.4386    2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8837   -1.9404   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0073    3.5929   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8743   -0.4432   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    3.6413    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2630    3.7873   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  2  0  0  0  0
  4 12  1  0  0  0  0
  5 14  2  0  0  0  0
  5 22  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  2  0  0  0  0
  7 22  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 20 31  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08076

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NC(=CN1CC1=C(Cl)C=CC=C1Cl)C1=NC(N)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H13Cl2N5/c1-9-20-14(13-5-6-19-15(18)21-13)8-22(9)7-10-11(16)3-2-4-12(10)17/h2-6,8H,7H2,1H3,(H2,18,19,21)

> <INCHI_KEY>
CKSSZTMRRVJNNG-UHFFFAOYSA-N

> <FORMULA>
C15H13Cl2N5

> <MOLECULAR_WEIGHT>
334.203

> <EXACT_MASS>
333.054800855

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0012701918469260978

> <JCHEM_AVERAGE_POLARIZABILITY>
33.06647560615143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{1-[(2,6-dichlorophenyl)methyl]-2-methyl-1H-imidazol-4-yl}pyrimidin-2-amine

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.4793547806666663

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.294335987728996

> <JCHEM_PKA_STRONGEST_BASIC>
3.6155152157448636

> <JCHEM_POLAR_SURFACE_AREA>
69.62

> <JCHEM_REFRACTIVITY>
88.27529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e-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 4-[1-(2,6-dichlorobenzyl)-2-methyl-1H-imidazol-4-yl]pyrimidin-2-amine (DB08076)

Structure for 4-[1-(2,6-dichlorobenzyl)-2-methyl-1H-imidazol-4-yl]pyrimidin-2-amine (DB08076)