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

C13H9BrF2N2O2 — CID 66310521

IUPAC5-bromo-3-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-methylpyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H9BrF2N2O2/c1-7-17-5-9(14)13(20)18(7)6-12(19)8-2-3-10(15)11(16)4-8/h2-5H,6H2,1H3
InChIKeyOUSDTLKWBGFOCE-UHFFFAOYSA-N
MW343.13 g/mol
LogP2.48
Rot. Bonds3

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

5-bromo-3-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-methylpyrimidin-4-one (PubChem CID 66310521) has the molecular formula C13H9BrF2N2O2 and a molecular weight of 343.13 g/mol. Its IUPAC name is 5-bromo-3-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-methylpyrimidin-4-one
PubChem CID66310521
Molecular FormulaC13H9BrF2N2O2
Molecular Weight343.13 g/mol
Exact Mass341.98
IUPAC Name5-bromo-3-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-methylpyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H9BrF2N2O2/c1-7-17-5-9(14)13(20)18(7)6-12(19)8-2-3-10(15)11(16)4-8/h2-5H,6H2,1H3
InChIKeyOUSDTLKWBGFOCE-UHFFFAOYSA-N
XLogP2.48
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.13
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-methylpyrimidin-4-one (CID 66310521) is 5-bromo-3-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-methylpyrimidin-4-one is Cc1ncc(Br)c(=O)n1CC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 5-bromo-3-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-methylpyrimidin-4-one?
The InChIKey is OUSDTLKWBGFOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF2N2O2/c1-7-17-5-9(14)13(20)18(7)6-12(19)8-2-3-10(15)11(16)4-8/h2-5H,6H2,1H3.
What are the key properties of 5-bromo-3-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-methylpyrimidin-4-one?
5-bromo-3-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-methylpyrimidin-4-one has a molecular weight of 343.13 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-methylpyrimidin-4-one is sourced from PubChem (CID 66310521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).