5-bromo-3-[3-(4-fluorophenyl)-3-oxopropyl]-2-methylpyrimidin-4-one

C14H12BrFN2O2 — CID 66309672

IUPAC5-bromo-3-[3-(4-fluorophenyl)-3-oxopropyl]-2-methylpyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CCC(=O)c1ccc(F)cc1
InChIInChI=1S/C14H12BrFN2O2/c1-9-17-8-12(15)14(20)18(9)7-6-13(19)10-2-4-11(16)5-3-10/h2-5,8H,6-7H2,1H3
InChIKeyADEDSTFLNDLIGE-UHFFFAOYSA-N
MW339.16 g/mol
LogP2.73
Rot. Bonds4

About 5-bromo-3-[3-(4-fluorophenyl)-3-oxopropyl]-2-methylpyrimidin-4-one

5-bromo-3-[3-(4-fluorophenyl)-3-oxopropyl]-2-methylpyrimidin-4-one (PubChem CID 66309672) has the molecular formula C14H12BrFN2O2 and a molecular weight of 339.16 g/mol. Its IUPAC name is 5-bromo-3-[3-(4-fluorophenyl)-3-oxopropyl]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[3-(4-fluorophenyl)-3-oxopropyl]-2-methylpyrimidin-4-one
PubChem CID66309672
Molecular FormulaC14H12BrFN2O2
Molecular Weight339.16 g/mol
Exact Mass338.01
IUPAC Name5-bromo-3-[3-(4-fluorophenyl)-3-oxopropyl]-2-methylpyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CCC(=O)c1ccc(F)cc1
InChIInChI=1S/C14H12BrFN2O2/c1-9-17-8-12(15)14(20)18(9)7-6-13(19)10-2-4-11(16)5-3-10/h2-5,8H,6-7H2,1H3
InChIKeyADEDSTFLNDLIGE-UHFFFAOYSA-N
XLogP2.73
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.16
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-bromo-3-[3-(4-fluorophenyl)-3-oxopropyl]-2-methylpyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[3-(4-fluorophenyl)-3-oxopropyl]-2-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-[3-(4-fluorophenyl)-3-oxopropyl]-2-methylpyrimidin-4-one (CID 66309672) is 5-bromo-3-[3-(4-fluorophenyl)-3-oxopropyl]-2-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[3-(4-fluorophenyl)-3-oxopropyl]-2-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[3-(4-fluorophenyl)-3-oxopropyl]-2-methylpyrimidin-4-one is Cc1ncc(Br)c(=O)n1CCC(=O)c1ccc(F)cc1.
What is the InChIKey of 5-bromo-3-[3-(4-fluorophenyl)-3-oxopropyl]-2-methylpyrimidin-4-one?
The InChIKey is ADEDSTFLNDLIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O2/c1-9-17-8-12(15)14(20)18(9)7-6-13(19)10-2-4-11(16)5-3-10/h2-5,8H,6-7H2,1H3.
What are the key properties of 5-bromo-3-[3-(4-fluorophenyl)-3-oxopropyl]-2-methylpyrimidin-4-one?
5-bromo-3-[3-(4-fluorophenyl)-3-oxopropyl]-2-methylpyrimidin-4-one has a molecular weight of 339.16 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[3-(4-fluorophenyl)-3-oxopropyl]-2-methylpyrimidin-4-one is sourced from PubChem (CID 66309672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).