7-[(3-methylphenyl)methyl]-2-pyridin-3-yl-1H-purin-6-one

C18H15N5O — CID 135708913

IUPAC7-[(3-methylphenyl)methyl]-2-pyridin-3-yl-1H-purin-6-one
SMILESCc1cccc(Cn2cnc3nc(-c4cccnc4)[nH]c(=O)c32)c1
InChIInChI=1S/C18H15N5O/c1-12-4-2-5-13(8-12)10-23-11-20-17-15(23)18(24)22-16(21-17)14-6-3-7-19-9-14/h2-9,11H,10H2,1H3,(H,21,22,24)
InChIKeyJVMRSMLAMPPYDU-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.54
Rot. Bonds3

About 7-[(3-methylphenyl)methyl]-2-pyridin-3-yl-1H-purin-6-one

7-[(3-methylphenyl)methyl]-2-pyridin-3-yl-1H-purin-6-one (PubChem CID 135708913) has the molecular formula C18H15N5O and a molecular weight of 317.35 g/mol. Its IUPAC name is 7-[(3-methylphenyl)methyl]-2-pyridin-3-yl-1H-purin-6-one.

Molecular Properties

Compound Name7-[(3-methylphenyl)methyl]-2-pyridin-3-yl-1H-purin-6-one
PubChem CID135708913
Molecular FormulaC18H15N5O
Molecular Weight317.35 g/mol
Exact Mass317.13
IUPAC Name7-[(3-methylphenyl)methyl]-2-pyridin-3-yl-1H-purin-6-one
SMILESCc1cccc(Cn2cnc3nc(-c4cccnc4)[nH]c(=O)c32)c1
InChIInChI=1S/C18H15N5O/c1-12-4-2-5-13(8-12)10-23-11-20-17-15(23)18(24)22-16(21-17)14-6-3-7-19-9-14/h2-9,11H,10H2,1H3,(H,21,22,24)
InChIKeyJVMRSMLAMPPYDU-UHFFFAOYSA-N
XLogP2.54
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-chlorophenyl)-7-[(3-chlorophenyl)methyl]-1H-purin-6-one
CID 135709102
2-(3-hydroxyphenyl)-7-[(4-methylphenyl)methyl]-1H-purin-6-one
CID 135708848
2-(3-aminophenyl)-7-[(3-methoxyphenyl)methyl]-1H-purin-6-one
CID 135708910
2-(3-aminophenyl)-7-(2-phenylethyl)-1H-purin-6-one
CID 135708870
2-(3-aminophenyl)-7-(3-phenylpropyl)-1H-purin-6-one
CID 135708933
7-[(3-butoxyphenyl)methyl]-2-(2-fluorophenyl)-1H-purin-6-one
CID 135404915
2-(3-chlorophenyl)-7-[(2-fluorophenyl)methyl]-1H-purin-6-one
CID 135709057
6-methyl-2-pyridin-3-yl-1H-imidazo[4,5-b]pyridine
CID 79015085
2-(2-aminoethyl)-7-[(4-methylphenyl)methyl]-1H-purin-6-one
CID 135708988
N-(7-benzyl-6-oxo-1H-purin-2-yl)acetamide
CID 135471186
6-[(3-hydroxyphenyl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919112
7-benzyl-2-(2-phenylhydrazinyl)-1H-purin-6-one
CID 137235268

Frequently Asked Questions

What is the IUPAC name of 7-[(3-methylphenyl)methyl]-2-pyridin-3-yl-1H-purin-6-one?
The IUPAC name of 7-[(3-methylphenyl)methyl]-2-pyridin-3-yl-1H-purin-6-one (CID 135708913) is 7-[(3-methylphenyl)methyl]-2-pyridin-3-yl-1H-purin-6-one.
What is the SMILES notation for 7-[(3-methylphenyl)methyl]-2-pyridin-3-yl-1H-purin-6-one?
The canonical SMILES for 7-[(3-methylphenyl)methyl]-2-pyridin-3-yl-1H-purin-6-one is Cc1cccc(Cn2cnc3nc(-c4cccnc4)[nH]c(=O)c32)c1.
What is the InChIKey of 7-[(3-methylphenyl)methyl]-2-pyridin-3-yl-1H-purin-6-one?
The InChIKey is JVMRSMLAMPPYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O/c1-12-4-2-5-13(8-12)10-23-11-20-17-15(23)18(24)22-16(21-17)14-6-3-7-19-9-14/h2-9,11H,10H2,1H3,(H,21,22,24).
What are the key properties of 7-[(3-methylphenyl)methyl]-2-pyridin-3-yl-1H-purin-6-one?
7-[(3-methylphenyl)methyl]-2-pyridin-3-yl-1H-purin-6-one has a molecular weight of 317.35 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-methylphenyl)methyl]-2-pyridin-3-yl-1H-purin-6-one is sourced from PubChem (CID 135708913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).