3-benzyl-8-(4-methoxyphenyl)-7-methylpurine-2,6-dione

C20H18N4O3 — CID 4878574

IUPAC3-benzyl-8-(4-methoxyphenyl)-7-methylpurine-2,6-dione
SMILESCOc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2C)cc1
InChIInChI=1S/C20H18N4O3/c1-23-16-18(21-17(23)14-8-10-15(27-2)11-9-14)24(20(26)22-19(16)25)12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,22,25,26)
InChIKeyLEOPPMHUMJRAHV-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.15
Rot. Bonds4

About 3-benzyl-8-(4-methoxyphenyl)-7-methylpurine-2,6-dione

3-benzyl-8-(4-methoxyphenyl)-7-methylpurine-2,6-dione (PubChem CID 4878574) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is 3-benzyl-8-(4-methoxyphenyl)-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-8-(4-methoxyphenyl)-7-methylpurine-2,6-dione
PubChem CID4878574
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name3-benzyl-8-(4-methoxyphenyl)-7-methylpurine-2,6-dione
SMILESCOc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2C)cc1
InChIInChI=1S/C20H18N4O3/c1-23-16-18(21-17(23)14-8-10-15(27-2)11-9-14)24(20(26)22-19(16)25)12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,22,25,26)
InChIKeyLEOPPMHUMJRAHV-UHFFFAOYSA-N
XLogP2.15
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-benzyl-8-(4-methoxyphenyl)-7-methylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-(4-methoxyphenyl)-7-methylpurine-2,6-dione?
The IUPAC name of 3-benzyl-8-(4-methoxyphenyl)-7-methylpurine-2,6-dione (CID 4878574) is 3-benzyl-8-(4-methoxyphenyl)-7-methylpurine-2,6-dione.
What is the SMILES notation for 3-benzyl-8-(4-methoxyphenyl)-7-methylpurine-2,6-dione?
The canonical SMILES for 3-benzyl-8-(4-methoxyphenyl)-7-methylpurine-2,6-dione is COc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2C)cc1.
What is the InChIKey of 3-benzyl-8-(4-methoxyphenyl)-7-methylpurine-2,6-dione?
The InChIKey is LEOPPMHUMJRAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-23-16-18(21-17(23)14-8-10-15(27-2)11-9-14)24(20(26)22-19(16)25)12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,22,25,26).
What are the key properties of 3-benzyl-8-(4-methoxyphenyl)-7-methylpurine-2,6-dione?
3-benzyl-8-(4-methoxyphenyl)-7-methylpurine-2,6-dione has a molecular weight of 362.39 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-(4-methoxyphenyl)-7-methylpurine-2,6-dione is sourced from PubChem (CID 4878574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).