6-chloro-7-(4-methoxyphenyl)-9H-purin-8-one

C12H9ClN4O2 — CID 132588144

IUPAC6-chloro-7-(4-methoxyphenyl)-9H-purin-8-one
SMILESCOc1ccc(-n2c(=O)[nH]c3ncnc(Cl)c32)cc1
InChIInChI=1S/C12H9ClN4O2/c1-19-8-4-2-7(3-5-8)17-9-10(13)14-6-15-11(9)16-12(17)18/h2-6H,1H3,(H,14,15,16,18)
InChIKeyQNAIGUZJROBQFQ-UHFFFAOYSA-N
MW276.68 g/mol
LogP1.77
Rot. Bonds2

About 6-chloro-7-(4-methoxyphenyl)-9H-purin-8-one

6-chloro-7-(4-methoxyphenyl)-9H-purin-8-one (PubChem CID 132588144) has the molecular formula C12H9ClN4O2 and a molecular weight of 276.68 g/mol. Its IUPAC name is 6-chloro-7-(4-methoxyphenyl)-9H-purin-8-one.

Molecular Properties

Compound Name6-chloro-7-(4-methoxyphenyl)-9H-purin-8-one
PubChem CID132588144
Molecular FormulaC12H9ClN4O2
Molecular Weight276.68 g/mol
Exact Mass276.04
IUPAC Name6-chloro-7-(4-methoxyphenyl)-9H-purin-8-one
SMILESCOc1ccc(-n2c(=O)[nH]c3ncnc(Cl)c32)cc1
InChIInChI=1S/C12H9ClN4O2/c1-19-8-4-2-7(3-5-8)17-9-10(13)14-6-15-11(9)16-12(17)18/h2-6H,1H3,(H,14,15,16,18)
InChIKeyQNAIGUZJROBQFQ-UHFFFAOYSA-N
XLogP1.77
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.68
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-chloro-7-(4-methoxyphenyl)-9H-purin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-7-(4-ethoxyphenyl)-2-methyl-9H-purin-8-one
CID 132588196
6-ethoxy-7-(3-methoxyquinolin-6-yl)-9H-purin-8-one
CID 126504755
1-(4-methoxyphenyl)-6-methylpyrimidine-2,4-dione
CID 6457804
5-fluoro-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
CID 112598223
3-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one
CID 46235278
5-(aminomethyl)-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 136999549
7-methoxy-3-(4-methoxyphenyl)-1H-quinazoline-2,4-dione
CID 117261702
2-amino-1-(4-methoxyphenyl)-6-methylpyrimidin-4-one
CID 19754215
4-chloro-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine
CID 133108737
4-(4-methoxyphenyl)-2,5-dimethyl-1,2,4-triazol-3-one
CID 3682674
7-(4-phenoxyphenyl)-9H-purin-8-one
CID 144841781
6-chloro-7-(3-methoxyphenyl)-8-methylpurine
CID 132588134

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(4-methoxyphenyl)-9H-purin-8-one?
The IUPAC name of 6-chloro-7-(4-methoxyphenyl)-9H-purin-8-one (CID 132588144) is 6-chloro-7-(4-methoxyphenyl)-9H-purin-8-one.
What is the SMILES notation for 6-chloro-7-(4-methoxyphenyl)-9H-purin-8-one?
The canonical SMILES for 6-chloro-7-(4-methoxyphenyl)-9H-purin-8-one is COc1ccc(-n2c(=O)[nH]c3ncnc(Cl)c32)cc1.
What is the InChIKey of 6-chloro-7-(4-methoxyphenyl)-9H-purin-8-one?
The InChIKey is QNAIGUZJROBQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O2/c1-19-8-4-2-7(3-5-8)17-9-10(13)14-6-15-11(9)16-12(17)18/h2-6H,1H3,(H,14,15,16,18).
What are the key properties of 6-chloro-7-(4-methoxyphenyl)-9H-purin-8-one?
6-chloro-7-(4-methoxyphenyl)-9H-purin-8-one has a molecular weight of 276.68 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(4-methoxyphenyl)-9H-purin-8-one is sourced from PubChem (CID 132588144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).