8-bromo-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione

C16H15BrN4O4 — CID 659212

IUPAC8-bromo-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1cccc(C(=O)Cn2c(Br)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C16H15BrN4O4/c1-19-13-12(14(23)20(2)16(19)24)21(15(17)18-13)8-11(22)9-5-4-6-10(7-9)25-3/h4-7H,8H2,1-3H3
InChIKeyWDSDTXQQEJFDOK-UHFFFAOYSA-N
MW407.22 g/mol
LogP1.09
Rot. Bonds4

About 8-bromo-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione

8-bromo-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 659212) has the molecular formula C16H15BrN4O4 and a molecular weight of 407.22 g/mol. Its IUPAC name is 8-bromo-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-bromo-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID659212
Molecular FormulaC16H15BrN4O4
Molecular Weight407.22 g/mol
Exact Mass406.03
IUPAC Name8-bromo-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1cccc(C(=O)Cn2c(Br)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C16H15BrN4O4/c1-19-13-12(14(23)20(2)16(19)24)21(15(17)18-13)8-11(22)9-5-4-6-10(7-9)25-3/h4-7H,8H2,1-3H3
InChIKeyWDSDTXQQEJFDOK-UHFFFAOYSA-N
XLogP1.09
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.22
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-bromo-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione (CID 659212) is 8-bromo-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-bromo-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-bromo-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione is COc1cccc(C(=O)Cn2c(Br)nc3c2c(=O)n(C)c(=O)n3C)c1.
What is the InChIKey of 8-bromo-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is WDSDTXQQEJFDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O4/c1-19-13-12(14(23)20(2)16(19)24)21(15(17)18-13)8-11(22)9-5-4-6-10(7-9)25-3/h4-7H,8H2,1-3H3.
What are the key properties of 8-bromo-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
8-bromo-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 407.22 g/mol, XLogP of 1.09, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 659212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).