2-chloro-1-methyl-8-phenyl-7H-purin-6-one

C12H9ClN4O — CID 10587463

IUPAC2-chloro-1-methyl-8-phenyl-7H-purin-6-one
SMILESCn1c(Cl)nc2nc(-c3ccccc3)[nH]c2c1=O
InChIInChI=1S/C12H9ClN4O/c1-17-11(18)8-10(16-12(17)13)15-9(14-8)7-5-3-2-4-6-7/h2-6H,1H3,(H,14,15)
InChIKeyJRYTXGNTLLTIOS-UHFFFAOYSA-N
MW260.68 g/mol
LogP1.98
Rot. Bonds1

About 2-chloro-1-methyl-8-phenyl-7H-purin-6-one

2-chloro-1-methyl-8-phenyl-7H-purin-6-one (PubChem CID 10587463) has the molecular formula C12H9ClN4O and a molecular weight of 260.68 g/mol. Its IUPAC name is 2-chloro-1-methyl-8-phenyl-7H-purin-6-one.

Molecular Properties

Compound Name2-chloro-1-methyl-8-phenyl-7H-purin-6-one
PubChem CID10587463
Molecular FormulaC12H9ClN4O
Molecular Weight260.68 g/mol
Exact Mass260.05
IUPAC Name2-chloro-1-methyl-8-phenyl-7H-purin-6-one
SMILESCn1c(Cl)nc2nc(-c3ccccc3)[nH]c2c1=O
InChIInChI=1S/C12H9ClN4O/c1-17-11(18)8-10(16-12(17)13)15-9(14-8)7-5-3-2-4-6-7/h2-6H,1H3,(H,14,15)
InChIKeyJRYTXGNTLLTIOS-UHFFFAOYSA-N
XLogP1.98
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-8-phenyl-7H-purine
CID 15363167
2-phenyl-3H-pyrido[2,1-b]purin-4-one
CID 10777876
3-amino-2-methyl-6-phenyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135702343
2-chloro-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 138958438
1-butyl-8-phenyl-3,7-dihydropurine-2,6-dione
CID 11781054
4,6-diphenyl-1H-1,3,5-triazin-2-one
CID 135427225
2-phenyl-1,7-dihydropurin-6-one
CID 135531822
5,13-diphenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9,13-pentaene-7,11-dione
CID 135869738
2-(4-chlorophenyl)-1,5,6,7,8,9-hexahydroazepino[1,2-a]purin-11-one
CID 175697965
8-(1-benzylpyrazol-4-yl)-1,3-dimethyl-7H-purine-2,6-dione
CID 11493754
7-methyl-2-phenyl-1,4-dihydroimidazo[4,5-b]pyridin-5-one
CID 614384
8-(3-chlorophenyl)-3-methyl-7H-purine-2,6-dione
CID 112688099

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-methyl-8-phenyl-7H-purin-6-one?
The IUPAC name of 2-chloro-1-methyl-8-phenyl-7H-purin-6-one (CID 10587463) is 2-chloro-1-methyl-8-phenyl-7H-purin-6-one.
What is the SMILES notation for 2-chloro-1-methyl-8-phenyl-7H-purin-6-one?
The canonical SMILES for 2-chloro-1-methyl-8-phenyl-7H-purin-6-one is Cn1c(Cl)nc2nc(-c3ccccc3)[nH]c2c1=O.
What is the InChIKey of 2-chloro-1-methyl-8-phenyl-7H-purin-6-one?
The InChIKey is JRYTXGNTLLTIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O/c1-17-11(18)8-10(16-12(17)13)15-9(14-8)7-5-3-2-4-6-7/h2-6H,1H3,(H,14,15).
What are the key properties of 2-chloro-1-methyl-8-phenyl-7H-purin-6-one?
2-chloro-1-methyl-8-phenyl-7H-purin-6-one has a molecular weight of 260.68 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-methyl-8-phenyl-7H-purin-6-one is sourced from PubChem (CID 10587463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).