8-bromo-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione

C15H15BrN4O3 — CID 3527219

IUPAC8-bromo-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione
SMILESCOc1ccc(CCn2c(Br)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIInChI=1S/C15H15BrN4O3/c1-19-12-11(13(21)18-15(19)22)20(14(16)17-12)8-7-9-3-5-10(23-2)6-4-9/h3-6H,7-8H2,1-2H3,(H,18,21,22)
InChIKeyLJSYPTCGIICTGE-UHFFFAOYSA-N
MW379.21 g/mol
LogP1.44
Rot. Bonds4

About 8-bromo-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione

8-bromo-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione (PubChem CID 3527219) has the molecular formula C15H15BrN4O3 and a molecular weight of 379.21 g/mol. Its IUPAC name is 8-bromo-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-bromo-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione
PubChem CID3527219
Molecular FormulaC15H15BrN4O3
Molecular Weight379.21 g/mol
Exact Mass378.03
IUPAC Name8-bromo-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione
SMILESCOc1ccc(CCn2c(Br)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIInChI=1S/C15H15BrN4O3/c1-19-12-11(13(21)18-15(19)22)20(14(16)17-12)8-7-9-3-5-10(23-2)6-4-9/h3-6H,7-8H2,1-2H3,(H,18,21,22)
InChIKeyLJSYPTCGIICTGE-UHFFFAOYSA-N
XLogP1.44
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.21
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-bromo-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione (CID 3527219) is 8-bromo-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-bromo-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-bromo-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione is COc1ccc(CCn2c(Br)nc3c2c(=O)[nH]c(=O)n3C)cc1.
What is the InChIKey of 8-bromo-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione?
The InChIKey is LJSYPTCGIICTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4O3/c1-19-12-11(13(21)18-15(19)22)20(14(16)17-12)8-7-9-3-5-10(23-2)6-4-9/h3-6H,7-8H2,1-2H3,(H,18,21,22).
What are the key properties of 8-bromo-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione?
8-bromo-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione has a molecular weight of 379.21 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 3527219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).