2-(6-chlorobenzimidazol-1-yl)-7-methyl-9H-purin-8-one

C13H9ClN6O — CID 143788394

IUPAC2-(6-chlorobenzimidazol-1-yl)-7-methyl-9H-purin-8-one
SMILESCn1c(=O)[nH]c2nc(-n3cnc4ccc(Cl)cc43)ncc21
InChIInChI=1S/C13H9ClN6O/c1-19-10-5-15-12(17-11(10)18-13(19)21)20-6-16-8-3-2-7(14)4-9(8)20/h2-6H,1H3,(H,15,17,18,21)
InChIKeyOEABUNRQDSSKLD-UHFFFAOYSA-N
MW300.71 g/mol
LogP1.65
Rot. Bonds1

About 2-(6-chlorobenzimidazol-1-yl)-7-methyl-9H-purin-8-one

2-(6-chlorobenzimidazol-1-yl)-7-methyl-9H-purin-8-one (PubChem CID 143788394) has the molecular formula C13H9ClN6O and a molecular weight of 300.71 g/mol. Its IUPAC name is 2-(6-chlorobenzimidazol-1-yl)-7-methyl-9H-purin-8-one.

Molecular Properties

Compound Name2-(6-chlorobenzimidazol-1-yl)-7-methyl-9H-purin-8-one
PubChem CID143788394
Molecular FormulaC13H9ClN6O
Molecular Weight300.71 g/mol
Exact Mass300.05
IUPAC Name2-(6-chlorobenzimidazol-1-yl)-7-methyl-9H-purin-8-one
SMILESCn1c(=O)[nH]c2nc(-n3cnc4ccc(Cl)cc43)ncc21
InChIInChI=1S/C13H9ClN6O/c1-19-10-5-15-12(17-11(10)18-13(19)21)20-6-16-8-3-2-7(14)4-9(8)20/h2-6H,1H3,(H,15,17,18,21)
InChIKeyOEABUNRQDSSKLD-UHFFFAOYSA-N
XLogP1.65
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.71
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chlorobenzimidazol-1-yl)-7-methyl-9H-purin-8-one?
The IUPAC name of 2-(6-chlorobenzimidazol-1-yl)-7-methyl-9H-purin-8-one (CID 143788394) is 2-(6-chlorobenzimidazol-1-yl)-7-methyl-9H-purin-8-one.
What is the SMILES notation for 2-(6-chlorobenzimidazol-1-yl)-7-methyl-9H-purin-8-one?
The canonical SMILES for 2-(6-chlorobenzimidazol-1-yl)-7-methyl-9H-purin-8-one is Cn1c(=O)[nH]c2nc(-n3cnc4ccc(Cl)cc43)ncc21.
What is the InChIKey of 2-(6-chlorobenzimidazol-1-yl)-7-methyl-9H-purin-8-one?
The InChIKey is OEABUNRQDSSKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN6O/c1-19-10-5-15-12(17-11(10)18-13(19)21)20-6-16-8-3-2-7(14)4-9(8)20/h2-6H,1H3,(H,15,17,18,21).
What are the key properties of 2-(6-chlorobenzimidazol-1-yl)-7-methyl-9H-purin-8-one?
2-(6-chlorobenzimidazol-1-yl)-7-methyl-9H-purin-8-one has a molecular weight of 300.71 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chlorobenzimidazol-1-yl)-7-methyl-9H-purin-8-one is sourced from PubChem (CID 143788394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).