5-bromo-3-[2-(2-ethoxyphenyl)-2-oxoethyl]-2-methylpyrimidin-4-one

C15H15BrN2O3 — CID 66310305

IUPAC5-bromo-3-[2-(2-ethoxyphenyl)-2-oxoethyl]-2-methylpyrimidin-4-one
SMILESCCOc1ccccc1C(=O)Cn1c(C)ncc(Br)c1=O
InChIInChI=1S/C15H15BrN2O3/c1-3-21-14-7-5-4-6-11(14)13(19)9-18-10(2)17-8-12(16)15(18)20/h4-8H,3,9H2,1-2H3
InChIKeyXLBUKJMSVKPBBR-UHFFFAOYSA-N
MW351.20 g/mol
LogP2.60
Rot. Bonds5

About 5-bromo-3-[2-(2-ethoxyphenyl)-2-oxoethyl]-2-methylpyrimidin-4-one

5-bromo-3-[2-(2-ethoxyphenyl)-2-oxoethyl]-2-methylpyrimidin-4-one (PubChem CID 66310305) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is 5-bromo-3-[2-(2-ethoxyphenyl)-2-oxoethyl]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-(2-ethoxyphenyl)-2-oxoethyl]-2-methylpyrimidin-4-one
PubChem CID66310305
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name5-bromo-3-[2-(2-ethoxyphenyl)-2-oxoethyl]-2-methylpyrimidin-4-one
SMILESCCOc1ccccc1C(=O)Cn1c(C)ncc(Br)c1=O
InChIInChI=1S/C15H15BrN2O3/c1-3-21-14-7-5-4-6-11(14)13(19)9-18-10(2)17-8-12(16)15(18)20/h4-8H,3,9H2,1-2H3
InChIKeyXLBUKJMSVKPBBR-UHFFFAOYSA-N
XLogP2.60
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(2-bromophenyl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one
CID 66342495
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5-bromo-1-[2-(2-ethoxyphenyl)-2-oxoethyl]pyrimidine-2,4-dione
CID 63779260
5-bromo-3-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methylpyrimidin-4-one
CID 66308396
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1-[2-(2-ethoxyphenyl)-2-oxoethyl]-3-propylimidazol-2-one
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3-[2-(2-ethoxyphenyl)-2-oxoethyl]imidazolidine-2,4-dione
CID 62023536
1-[2-(2-ethoxyphenyl)-2-oxoethyl]pyrimidine-2,4-dione
CID 62025394
2-ethoxybenzoyl bromide
CID 19426336
2-(4-bromophenyl)-1-(2-ethoxyphenyl)ethanone
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CID 113330338

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-(2-ethoxyphenyl)-2-oxoethyl]-2-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-(2-ethoxyphenyl)-2-oxoethyl]-2-methylpyrimidin-4-one (CID 66310305) is 5-bromo-3-[2-(2-ethoxyphenyl)-2-oxoethyl]-2-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-(2-ethoxyphenyl)-2-oxoethyl]-2-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-(2-ethoxyphenyl)-2-oxoethyl]-2-methylpyrimidin-4-one is CCOc1ccccc1C(=O)Cn1c(C)ncc(Br)c1=O.
What is the InChIKey of 5-bromo-3-[2-(2-ethoxyphenyl)-2-oxoethyl]-2-methylpyrimidin-4-one?
The InChIKey is XLBUKJMSVKPBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-3-21-14-7-5-4-6-11(14)13(19)9-18-10(2)17-8-12(16)15(18)20/h4-8H,3,9H2,1-2H3.
What are the key properties of 5-bromo-3-[2-(2-ethoxyphenyl)-2-oxoethyl]-2-methylpyrimidin-4-one?
5-bromo-3-[2-(2-ethoxyphenyl)-2-oxoethyl]-2-methylpyrimidin-4-one has a molecular weight of 351.20 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(2-ethoxyphenyl)-2-oxoethyl]-2-methylpyrimidin-4-one is sourced from PubChem (CID 66310305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).