3-benzyl-8-(5-bromo-2-hydroxy-3-methoxyphenyl)-7-methylpurine-2,6-dione

C20H17BrN4O4 — CID 2998299

IUPAC3-benzyl-8-(5-bromo-2-hydroxy-3-methoxyphenyl)-7-methylpurine-2,6-dione
SMILESCOc1cc(Br)cc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2C)c1O
InChIInChI=1S/C20H17BrN4O4/c1-24-15-18(22-17(24)13-8-12(21)9-14(29-2)16(13)26)25(20(28)23-19(15)27)10-11-6-4-3-5-7-11/h3-9,26H,10H2,1-2H3,(H,23,27,28)
InChIKeyBICIXNVWZLMAKH-UHFFFAOYSA-N
MW457.28 g/mol
LogP2.62
Rot. Bonds4

About 3-benzyl-8-(5-bromo-2-hydroxy-3-methoxyphenyl)-7-methylpurine-2,6-dione

3-benzyl-8-(5-bromo-2-hydroxy-3-methoxyphenyl)-7-methylpurine-2,6-dione (PubChem CID 2998299) has the molecular formula C20H17BrN4O4 and a molecular weight of 457.28 g/mol. Its IUPAC name is 3-benzyl-8-(5-bromo-2-hydroxy-3-methoxyphenyl)-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-8-(5-bromo-2-hydroxy-3-methoxyphenyl)-7-methylpurine-2,6-dione
PubChem CID2998299
Molecular FormulaC20H17BrN4O4
Molecular Weight457.28 g/mol
Exact Mass456.04
IUPAC Name3-benzyl-8-(5-bromo-2-hydroxy-3-methoxyphenyl)-7-methylpurine-2,6-dione
SMILESCOc1cc(Br)cc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2C)c1O
InChIInChI=1S/C20H17BrN4O4/c1-24-15-18(22-17(24)13-8-12(21)9-14(29-2)16(13)26)25(20(28)23-19(15)27)10-11-6-4-3-5-7-11/h3-9,26H,10H2,1-2H3,(H,23,27,28)
InChIKeyBICIXNVWZLMAKH-UHFFFAOYSA-N
XLogP2.62
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.28
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-benzyl-8-(5-bromo-2-hydroxy-3-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

Related Compounds

7-benzyl-8-(5-bromo-2-fluorophenyl)-3-(2-methoxyethyl)purine-2,6-dione
CID 3549128
3-benzyl-7-methyl-8-nitropurine-2,6-dione
CID 10380105
3-benzyl-8-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-7-methylpurine-2,6-dione
CID 3938268
3-(2-hydroxypropyl)-7-methyl-8-(3-methyl-4-phenylmethoxyphenyl)purine-2,6-dione
CID 171772555
3-benzyl-8-[2-(difluoromethoxy)phenyl]-7-(3-methylbutyl)purine-2,6-dione
CID 3655135
3-benzyl-8-(3-chloro-4,5-dimethoxyphenyl)-7-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione
CID 25352472
3-benzyl-8-(4-methoxyphenyl)-7-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione
CID 25341710
7-benzyl-3-butyl-8-(1,3-thiazol-4-yl)purine-2,6-dione
CID 166350399
8-bromo-7-[(3-bromophenyl)methyl]-3-methylpurine-2,6-dione
CID 989209
2-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methoxy]-5-chlorobenzamide
CID 24598927
3-benzyl-8-methyl-7H-purine-2,6-dione
CID 69118502
1-benzyl-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 2101204

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-(5-bromo-2-hydroxy-3-methoxyphenyl)-7-methylpurine-2,6-dione?
The IUPAC name of 3-benzyl-8-(5-bromo-2-hydroxy-3-methoxyphenyl)-7-methylpurine-2,6-dione (CID 2998299) is 3-benzyl-8-(5-bromo-2-hydroxy-3-methoxyphenyl)-7-methylpurine-2,6-dione.
What is the SMILES notation for 3-benzyl-8-(5-bromo-2-hydroxy-3-methoxyphenyl)-7-methylpurine-2,6-dione?
The canonical SMILES for 3-benzyl-8-(5-bromo-2-hydroxy-3-methoxyphenyl)-7-methylpurine-2,6-dione is COc1cc(Br)cc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2C)c1O.
What is the InChIKey of 3-benzyl-8-(5-bromo-2-hydroxy-3-methoxyphenyl)-7-methylpurine-2,6-dione?
The InChIKey is BICIXNVWZLMAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O4/c1-24-15-18(22-17(24)13-8-12(21)9-14(29-2)16(13)26)25(20(28)23-19(15)27)10-11-6-4-3-5-7-11/h3-9,26H,10H2,1-2H3,(H,23,27,28).
What are the key properties of 3-benzyl-8-(5-bromo-2-hydroxy-3-methoxyphenyl)-7-methylpurine-2,6-dione?
3-benzyl-8-(5-bromo-2-hydroxy-3-methoxyphenyl)-7-methylpurine-2,6-dione has a molecular weight of 457.28 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-(5-bromo-2-hydroxy-3-methoxyphenyl)-7-methylpurine-2,6-dione is sourced from PubChem (CID 2998299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).