2-(3-hydroxyphenyl)-7-[(4-methylphenyl)methyl]-1H-purin-6-one

C19H16N4O2 — CID 135708848

IUPAC2-(3-hydroxyphenyl)-7-[(4-methylphenyl)methyl]-1H-purin-6-one
SMILESCc1ccc(Cn2cnc3nc(-c4cccc(O)c4)[nH]c(=O)c32)cc1
InChIInChI=1S/C19H16N4O2/c1-12-5-7-13(8-6-12)10-23-11-20-18-16(23)19(25)22-17(21-18)14-3-2-4-15(24)9-14/h2-9,11,24H,10H2,1H3,(H,21,22,25)
InChIKeyYABPEMWDSKDTPF-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.85
Rot. Bonds3

About 2-(3-hydroxyphenyl)-7-[(4-methylphenyl)methyl]-1H-purin-6-one

2-(3-hydroxyphenyl)-7-[(4-methylphenyl)methyl]-1H-purin-6-one (PubChem CID 135708848) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-(3-hydroxyphenyl)-7-[(4-methylphenyl)methyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-(3-hydroxyphenyl)-7-[(4-methylphenyl)methyl]-1H-purin-6-one
PubChem CID135708848
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Name2-(3-hydroxyphenyl)-7-[(4-methylphenyl)methyl]-1H-purin-6-one
SMILESCc1ccc(Cn2cnc3nc(-c4cccc(O)c4)[nH]c(=O)c32)cc1
InChIInChI=1S/C19H16N4O2/c1-12-5-7-13(8-6-12)10-23-11-20-18-16(23)19(25)22-17(21-18)14-3-2-4-15(24)9-14/h2-9,11,24H,10H2,1H3,(H,21,22,25)
InChIKeyYABPEMWDSKDTPF-UHFFFAOYSA-N
XLogP2.85
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyphenyl)-7-[(4-methylphenyl)methyl]-1H-purin-6-one?
The IUPAC name of 2-(3-hydroxyphenyl)-7-[(4-methylphenyl)methyl]-1H-purin-6-one (CID 135708848) is 2-(3-hydroxyphenyl)-7-[(4-methylphenyl)methyl]-1H-purin-6-one.
What is the SMILES notation for 2-(3-hydroxyphenyl)-7-[(4-methylphenyl)methyl]-1H-purin-6-one?
The canonical SMILES for 2-(3-hydroxyphenyl)-7-[(4-methylphenyl)methyl]-1H-purin-6-one is Cc1ccc(Cn2cnc3nc(-c4cccc(O)c4)[nH]c(=O)c32)cc1.
What is the InChIKey of 2-(3-hydroxyphenyl)-7-[(4-methylphenyl)methyl]-1H-purin-6-one?
The InChIKey is YABPEMWDSKDTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2/c1-12-5-7-13(8-6-12)10-23-11-20-18-16(23)19(25)22-17(21-18)14-3-2-4-15(24)9-14/h2-9,11,24H,10H2,1H3,(H,21,22,25).
What are the key properties of 2-(3-hydroxyphenyl)-7-[(4-methylphenyl)methyl]-1H-purin-6-one?
2-(3-hydroxyphenyl)-7-[(4-methylphenyl)methyl]-1H-purin-6-one has a molecular weight of 332.36 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyphenyl)-7-[(4-methylphenyl)methyl]-1H-purin-6-one is sourced from PubChem (CID 135708848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).