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

C14H12BrFN2O2 — CID 66308397

IUPAC5-bromo-3-[3-(4-fluorophenyl)-2-oxopropyl]-2-methylpyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C14H12BrFN2O2/c1-9-17-7-13(15)14(20)18(9)8-12(19)6-10-2-4-11(16)5-3-10/h2-5,7H,6,8H2,1H3
InChIKeyWUWCPZXBWFXYET-UHFFFAOYSA-N
MW339.16 g/mol
LogP2.27
Rot. Bonds4

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

5-bromo-3-[3-(4-fluorophenyl)-2-oxopropyl]-2-methylpyrimidin-4-one (PubChem CID 66308397) has the molecular formula C14H12BrFN2O2 and a molecular weight of 339.16 g/mol. Its IUPAC name is 5-bromo-3-[3-(4-fluorophenyl)-2-oxopropyl]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[3-(4-fluorophenyl)-2-oxopropyl]-2-methylpyrimidin-4-one
PubChem CID66308397
Molecular FormulaC14H12BrFN2O2
Molecular Weight339.16 g/mol
Exact Mass338.01
IUPAC Name5-bromo-3-[3-(4-fluorophenyl)-2-oxopropyl]-2-methylpyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C14H12BrFN2O2/c1-9-17-7-13(15)14(20)18(9)8-12(19)6-10-2-4-11(16)5-3-10/h2-5,7H,6,8H2,1H3
InChIKeyWUWCPZXBWFXYET-UHFFFAOYSA-N
XLogP2.27
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 ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[3-(4-fluorophenyl)-2-oxopropyl]-2-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-[3-(4-fluorophenyl)-2-oxopropyl]-2-methylpyrimidin-4-one (CID 66308397) is 5-bromo-3-[3-(4-fluorophenyl)-2-oxopropyl]-2-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[3-(4-fluorophenyl)-2-oxopropyl]-2-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[3-(4-fluorophenyl)-2-oxopropyl]-2-methylpyrimidin-4-one is Cc1ncc(Br)c(=O)n1CC(=O)Cc1ccc(F)cc1.
What is the InChIKey of 5-bromo-3-[3-(4-fluorophenyl)-2-oxopropyl]-2-methylpyrimidin-4-one?
The InChIKey is WUWCPZXBWFXYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O2/c1-9-17-7-13(15)14(20)18(9)8-12(19)6-10-2-4-11(16)5-3-10/h2-5,7H,6,8H2,1H3.
What are the key properties of 5-bromo-3-[3-(4-fluorophenyl)-2-oxopropyl]-2-methylpyrimidin-4-one?
5-bromo-3-[3-(4-fluorophenyl)-2-oxopropyl]-2-methylpyrimidin-4-one has a molecular weight of 339.16 g/mol, XLogP of 2.27, 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)-2-oxopropyl]-2-methylpyrimidin-4-one is sourced from PubChem (CID 66308397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).