1-(4-chlorophenyl)-9-ethyl-2-(4-methylcyclohexyl)purin-6-one

C20H23ClN4O — CID 69078207

IUPAC1-(4-chlorophenyl)-9-ethyl-2-(4-methylcyclohexyl)purin-6-one
SMILESCCn1cnc2c(=O)n(-c3ccc(Cl)cc3)c(C3CCC(C)CC3)nc21
InChIInChI=1S/C20H23ClN4O/c1-3-24-12-22-17-19(24)23-18(14-6-4-13(2)5-7-14)25(20(17)26)16-10-8-15(21)9-11-16/h8-14H,3-7H2,1-2H3
InChIKeyQJAFSWZZEOZDAH-UHFFFAOYSA-N
MW370.88 g/mol
LogP4.55
Rot. Bonds3

About 1-(4-chlorophenyl)-9-ethyl-2-(4-methylcyclohexyl)purin-6-one

1-(4-chlorophenyl)-9-ethyl-2-(4-methylcyclohexyl)purin-6-one (PubChem CID 69078207) has the molecular formula C20H23ClN4O and a molecular weight of 370.88 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-9-ethyl-2-(4-methylcyclohexyl)purin-6-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-9-ethyl-2-(4-methylcyclohexyl)purin-6-one
PubChem CID69078207
Molecular FormulaC20H23ClN4O
Molecular Weight370.88 g/mol
Exact Mass370.16
IUPAC Name1-(4-chlorophenyl)-9-ethyl-2-(4-methylcyclohexyl)purin-6-one
SMILESCCn1cnc2c(=O)n(-c3ccc(Cl)cc3)c(C3CCC(C)CC3)nc21
InChIInChI=1S/C20H23ClN4O/c1-3-24-12-22-17-19(24)23-18(14-6-4-13(2)5-7-14)25(20(17)26)16-10-8-15(21)9-11-16/h8-14H,3-7H2,1-2H3
InChIKeyQJAFSWZZEOZDAH-UHFFFAOYSA-N
XLogP4.55
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-9-ethyl-2-(4-methylcyclohexyl)purin-6-one?
The IUPAC name of 1-(4-chlorophenyl)-9-ethyl-2-(4-methylcyclohexyl)purin-6-one (CID 69078207) is 1-(4-chlorophenyl)-9-ethyl-2-(4-methylcyclohexyl)purin-6-one.
What is the SMILES notation for 1-(4-chlorophenyl)-9-ethyl-2-(4-methylcyclohexyl)purin-6-one?
The canonical SMILES for 1-(4-chlorophenyl)-9-ethyl-2-(4-methylcyclohexyl)purin-6-one is CCn1cnc2c(=O)n(-c3ccc(Cl)cc3)c(C3CCC(C)CC3)nc21.
What is the InChIKey of 1-(4-chlorophenyl)-9-ethyl-2-(4-methylcyclohexyl)purin-6-one?
The InChIKey is QJAFSWZZEOZDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O/c1-3-24-12-22-17-19(24)23-18(14-6-4-13(2)5-7-14)25(20(17)26)16-10-8-15(21)9-11-16/h8-14H,3-7H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-9-ethyl-2-(4-methylcyclohexyl)purin-6-one?
1-(4-chlorophenyl)-9-ethyl-2-(4-methylcyclohexyl)purin-6-one has a molecular weight of 370.88 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-9-ethyl-2-(4-methylcyclohexyl)purin-6-one is sourced from PubChem (CID 69078207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).