compound 53 [PMID: 23434029]   Click here for help

GtoPdb Ligand ID: 6451

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 72.18
Molecular weight 327.09
XLogP 2.75
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Clc1nccc(n1)NC(=O)c1nc(n(c1C)c1ccccc1)C
Isomeric SMILES Clc1nccc(n1)NC(=O)c1nc(n(c1C)c1ccccc1)C
InChI InChI=1S/C16H14ClN5O/c1-10-14(15(23)20-13-8-9-18-16(17)21-13)19-11(2)22(10)12-6-4-3-5-7-12/h3-9H,1-2H3,(H,18,20,21,23)
InChI Key YCJZWBZJSYLMPB-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-(2-chloropyrimidin-4-yl)-2,5-dimethyl-1-phenyl-1H-imidazole-4-carboxamide
Database Links Click here for help
Specialist databases
GPCRdb Ligand compound 53 [PMID: 23434029]
Other databases
GtoPdb PubChem SID 178103067
PubChem CID 71580550
Search Google for chemical match using the InChIKey YCJZWBZJSYLMPB-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey YCJZWBZJSYLMPB-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey YCJZWBZJSYLMPB-UHFFFAOYSA-N