9-benzyl-2-(4-methylphenyl)-7H-purin-8-one

C19H16N4O — CID 46887898

IUPAC9-benzyl-2-(4-methylphenyl)-7H-purin-8-one
SMILESCc1ccc(-c2ncc3[nH]c(=O)n(Cc4ccccc4)c3n2)cc1
InChIInChI=1S/C19H16N4O/c1-13-7-9-15(10-8-13)17-20-11-16-18(22-17)23(19(24)21-16)12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,21,24)
InChIKeyRUSSMSXMTHFLEU-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.14
Rot. Bonds3

About 9-benzyl-2-(4-methylphenyl)-7H-purin-8-one

9-benzyl-2-(4-methylphenyl)-7H-purin-8-one (PubChem CID 46887898) has the molecular formula C19H16N4O and a molecular weight of 316.36 g/mol. Its IUPAC name is 9-benzyl-2-(4-methylphenyl)-7H-purin-8-one.

Molecular Properties

Compound Name9-benzyl-2-(4-methylphenyl)-7H-purin-8-one
PubChem CID46887898
Molecular FormulaC19H16N4O
Molecular Weight316.36 g/mol
Exact Mass316.13
IUPAC Name9-benzyl-2-(4-methylphenyl)-7H-purin-8-one
SMILESCc1ccc(-c2ncc3[nH]c(=O)n(Cc4ccccc4)c3n2)cc1
InChIInChI=1S/C19H16N4O/c1-13-7-9-15(10-8-13)17-20-11-16-18(22-17)23(19(24)21-16)12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,21,24)
InChIKeyRUSSMSXMTHFLEU-UHFFFAOYSA-N
XLogP3.14
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-2-(4-methylphenyl)-7H-purin-8-one?
The IUPAC name of 9-benzyl-2-(4-methylphenyl)-7H-purin-8-one (CID 46887898) is 9-benzyl-2-(4-methylphenyl)-7H-purin-8-one.
What is the SMILES notation for 9-benzyl-2-(4-methylphenyl)-7H-purin-8-one?
The canonical SMILES for 9-benzyl-2-(4-methylphenyl)-7H-purin-8-one is Cc1ccc(-c2ncc3[nH]c(=O)n(Cc4ccccc4)c3n2)cc1.
What is the InChIKey of 9-benzyl-2-(4-methylphenyl)-7H-purin-8-one?
The InChIKey is RUSSMSXMTHFLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O/c1-13-7-9-15(10-8-13)17-20-11-16-18(22-17)23(19(24)21-16)12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,21,24).
What are the key properties of 9-benzyl-2-(4-methylphenyl)-7H-purin-8-one?
9-benzyl-2-(4-methylphenyl)-7H-purin-8-one has a molecular weight of 316.36 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-2-(4-methylphenyl)-7H-purin-8-one is sourced from PubChem (CID 46887898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).