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

C20H17BrN4O3 — CID 4792884

IUPAC3-benzyl-8-(5-bromo-2-methoxyphenyl)-7-methylpurine-2,6-dione
SMILESCOc1ccc(Br)cc1-c1nc2c(c(=O)[nH]c(=O)n2Cc2ccccc2)n1C
InChIInChI=1S/C20H17BrN4O3/c1-24-16-18(22-17(24)14-10-13(21)8-9-15(14)28-2)25(20(27)23-19(16)26)11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,23,26,27)
InChIKeyQJTLLDWFHIQWEP-UHFFFAOYSA-N
MW441.29 g/mol
LogP2.91
Rot. Bonds4

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

3-benzyl-8-(5-bromo-2-methoxyphenyl)-7-methylpurine-2,6-dione (PubChem CID 4792884) has the molecular formula C20H17BrN4O3 and a molecular weight of 441.29 g/mol. Its IUPAC name is 3-benzyl-8-(5-bromo-2-methoxyphenyl)-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-8-(5-bromo-2-methoxyphenyl)-7-methylpurine-2,6-dione
PubChem CID4792884
Molecular FormulaC20H17BrN4O3
Molecular Weight441.29 g/mol
Exact Mass440.05
IUPAC Name3-benzyl-8-(5-bromo-2-methoxyphenyl)-7-methylpurine-2,6-dione
SMILESCOc1ccc(Br)cc1-c1nc2c(c(=O)[nH]c(=O)n2Cc2ccccc2)n1C
InChIInChI=1S/C20H17BrN4O3/c1-24-16-18(22-17(24)14-10-13(21)8-9-15(14)28-2)25(20(27)23-19(16)26)11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,23,26,27)
InChIKeyQJTLLDWFHIQWEP-UHFFFAOYSA-N
XLogP2.91
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.29
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-(5-bromo-2-methoxyphenyl)-7-methylpurine-2,6-dione?
The IUPAC name of 3-benzyl-8-(5-bromo-2-methoxyphenyl)-7-methylpurine-2,6-dione (CID 4792884) is 3-benzyl-8-(5-bromo-2-methoxyphenyl)-7-methylpurine-2,6-dione.
What is the SMILES notation for 3-benzyl-8-(5-bromo-2-methoxyphenyl)-7-methylpurine-2,6-dione?
The canonical SMILES for 3-benzyl-8-(5-bromo-2-methoxyphenyl)-7-methylpurine-2,6-dione is COc1ccc(Br)cc1-c1nc2c(c(=O)[nH]c(=O)n2Cc2ccccc2)n1C.
What is the InChIKey of 3-benzyl-8-(5-bromo-2-methoxyphenyl)-7-methylpurine-2,6-dione?
The InChIKey is QJTLLDWFHIQWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O3/c1-24-16-18(22-17(24)14-10-13(21)8-9-15(14)28-2)25(20(27)23-19(16)26)11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,23,26,27).
What are the key properties of 3-benzyl-8-(5-bromo-2-methoxyphenyl)-7-methylpurine-2,6-dione?
3-benzyl-8-(5-bromo-2-methoxyphenyl)-7-methylpurine-2,6-dione has a molecular weight of 441.29 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-(5-bromo-2-methoxyphenyl)-7-methylpurine-2,6-dione is sourced from PubChem (CID 4792884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).