6-[(4-chlorophenyl)methylamino]-9-methyl-7H-purin-8-one

C13H12ClN5O — CID 163348654

IUPAC6-[(4-chlorophenyl)methylamino]-9-methyl-7H-purin-8-one
SMILESCn1c(=O)[nH]c2c(NCc3ccc(Cl)cc3)ncnc21
InChIInChI=1S/C13H12ClN5O/c1-19-12-10(18-13(19)20)11(16-7-17-12)15-6-8-2-4-9(14)5-3-8/h2-5,7H,6H2,1H3,(H,18,20)(H,15,16,17)
InChIKeyKYHSIKKJRVSUNY-UHFFFAOYSA-N
MW289.73 g/mol
LogP1.92
Rot. Bonds3

About 6-[(4-chlorophenyl)methylamino]-9-methyl-7H-purin-8-one

6-[(4-chlorophenyl)methylamino]-9-methyl-7H-purin-8-one (PubChem CID 163348654) has the molecular formula C13H12ClN5O and a molecular weight of 289.73 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methylamino]-9-methyl-7H-purin-8-one.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methylamino]-9-methyl-7H-purin-8-one
PubChem CID163348654
Molecular FormulaC13H12ClN5O
Molecular Weight289.73 g/mol
Exact Mass289.07
IUPAC Name6-[(4-chlorophenyl)methylamino]-9-methyl-7H-purin-8-one
SMILESCn1c(=O)[nH]c2c(NCc3ccc(Cl)cc3)ncnc21
InChIInChI=1S/C13H12ClN5O/c1-19-12-10(18-13(19)20)11(16-7-17-12)15-6-8-2-4-9(14)5-3-8/h2-5,7H,6H2,1H3,(H,18,20)(H,15,16,17)
InChIKeyKYHSIKKJRVSUNY-UHFFFAOYSA-N
XLogP1.92
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.73
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methylamino]-9-methyl-7H-purin-8-one?
The IUPAC name of 6-[(4-chlorophenyl)methylamino]-9-methyl-7H-purin-8-one (CID 163348654) is 6-[(4-chlorophenyl)methylamino]-9-methyl-7H-purin-8-one.
What is the SMILES notation for 6-[(4-chlorophenyl)methylamino]-9-methyl-7H-purin-8-one?
The canonical SMILES for 6-[(4-chlorophenyl)methylamino]-9-methyl-7H-purin-8-one is Cn1c(=O)[nH]c2c(NCc3ccc(Cl)cc3)ncnc21.
What is the InChIKey of 6-[(4-chlorophenyl)methylamino]-9-methyl-7H-purin-8-one?
The InChIKey is KYHSIKKJRVSUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O/c1-19-12-10(18-13(19)20)11(16-7-17-12)15-6-8-2-4-9(14)5-3-8/h2-5,7H,6H2,1H3,(H,18,20)(H,15,16,17).
What are the key properties of 6-[(4-chlorophenyl)methylamino]-9-methyl-7H-purin-8-one?
6-[(4-chlorophenyl)methylamino]-9-methyl-7H-purin-8-one has a molecular weight of 289.73 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methylamino]-9-methyl-7H-purin-8-one is sourced from PubChem (CID 163348654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).