1,9-dimethyl-2-(4-methylphenyl)purin-6-one

C14H14N4O — CID 102235387

IUPAC1,9-dimethyl-2-(4-methylphenyl)purin-6-one
SMILESCc1ccc(-c2nc3c(ncn3C)c(=O)n2C)cc1
InChIInChI=1S/C14H14N4O/c1-9-4-6-10(7-5-9)12-16-13-11(14(19)18(12)3)15-8-17(13)2/h4-8H,1-3H3
InChIKeyMACYFIIMNCPFMQ-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.64
Rot. Bonds1

About 1,9-dimethyl-2-(4-methylphenyl)purin-6-one

1,9-dimethyl-2-(4-methylphenyl)purin-6-one (PubChem CID 102235387) has the molecular formula C14H14N4O and a molecular weight of 254.29 g/mol. Its IUPAC name is 1,9-dimethyl-2-(4-methylphenyl)purin-6-one.

Molecular Properties

Compound Name1,9-dimethyl-2-(4-methylphenyl)purin-6-one
PubChem CID102235387
Molecular FormulaC14H14N4O
Molecular Weight254.29 g/mol
Exact Mass254.12
IUPAC Name1,9-dimethyl-2-(4-methylphenyl)purin-6-one
SMILESCc1ccc(-c2nc3c(ncn3C)c(=O)n2C)cc1
InChIInChI=1S/C14H14N4O/c1-9-4-6-10(7-5-9)12-16-13-11(14(19)18(12)3)15-8-17(13)2/h4-8H,1-3H3
InChIKeyMACYFIIMNCPFMQ-UHFFFAOYSA-N
XLogP1.64
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,9-dimethyl-2-(4-methylphenyl)purin-6-one?
The IUPAC name of 1,9-dimethyl-2-(4-methylphenyl)purin-6-one (CID 102235387) is 1,9-dimethyl-2-(4-methylphenyl)purin-6-one.
What is the SMILES notation for 1,9-dimethyl-2-(4-methylphenyl)purin-6-one?
The canonical SMILES for 1,9-dimethyl-2-(4-methylphenyl)purin-6-one is Cc1ccc(-c2nc3c(ncn3C)c(=O)n2C)cc1.
What is the InChIKey of 1,9-dimethyl-2-(4-methylphenyl)purin-6-one?
The InChIKey is MACYFIIMNCPFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O/c1-9-4-6-10(7-5-9)12-16-13-11(14(19)18(12)3)15-8-17(13)2/h4-8H,1-3H3.
What are the key properties of 1,9-dimethyl-2-(4-methylphenyl)purin-6-one?
1,9-dimethyl-2-(4-methylphenyl)purin-6-one has a molecular weight of 254.29 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dimethyl-2-(4-methylphenyl)purin-6-one is sourced from PubChem (CID 102235387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).