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

C₁₃H₉ClN₆O — CID 143788394

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 Name: 2-(6-chlorobenzimidazol-1-yl)-7-methyl-9H-purin-8-one
• PubChem CID: 143788394
• Molecular Formula: C₁₃H₉ClN₆O
• Molecular Weight: 300.71 g/mol
• Exact Mass: 300.05
• IUPAC Name: 2-(6-chlorobenzimidazol-1-yl)-7-methyl-9H-purin-8-one
• SMILES: Cn1c(=O)[nH]c2nc(-n3cnc4ccc(Cl)cc43)ncc21
• InChI: 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)
• InChIKey: OEABUNRQDSSKLD-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 81.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	300.71
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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).

Sources

• PubChem CID 143788394 — identifiers, structure, computed properties (public domain)

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