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

C15H14BrFN2O2 — CID 66309030

IUPAC5-bromo-3-[4-(4-fluorophenyl)-4-oxobutyl]-2-methylpyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C15H14BrFN2O2/c1-10-18-9-13(16)15(21)19(10)8-2-3-14(20)11-4-6-12(17)7-5-11/h4-7,9H,2-3,8H2,1H3
InChIKeyYXBWRKQQSDLJLD-UHFFFAOYSA-N
MW353.19 g/mol
LogP3.12
Rot. Bonds5

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

5-bromo-3-[4-(4-fluorophenyl)-4-oxobutyl]-2-methylpyrimidin-4-one (PubChem CID 66309030) has the molecular formula C15H14BrFN2O2 and a molecular weight of 353.19 g/mol. Its IUPAC name is 5-bromo-3-[4-(4-fluorophenyl)-4-oxobutyl]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[4-(4-fluorophenyl)-4-oxobutyl]-2-methylpyrimidin-4-one
PubChem CID66309030
Molecular FormulaC15H14BrFN2O2
Molecular Weight353.19 g/mol
Exact Mass352.02
IUPAC Name5-bromo-3-[4-(4-fluorophenyl)-4-oxobutyl]-2-methylpyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C15H14BrFN2O2/c1-10-18-9-13(16)15(21)19(10)8-2-3-14(20)11-4-6-12(17)7-5-11/h4-7,9H,2-3,8H2,1H3
InChIKeyYXBWRKQQSDLJLD-UHFFFAOYSA-N
XLogP3.12
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.19
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[4-(4-fluorophenyl)-4-oxobutyl]-2-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-[4-(4-fluorophenyl)-4-oxobutyl]-2-methylpyrimidin-4-one (CID 66309030) is 5-bromo-3-[4-(4-fluorophenyl)-4-oxobutyl]-2-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[4-(4-fluorophenyl)-4-oxobutyl]-2-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[4-(4-fluorophenyl)-4-oxobutyl]-2-methylpyrimidin-4-one is Cc1ncc(Br)c(=O)n1CCCC(=O)c1ccc(F)cc1.
What is the InChIKey of 5-bromo-3-[4-(4-fluorophenyl)-4-oxobutyl]-2-methylpyrimidin-4-one?
The InChIKey is YXBWRKQQSDLJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2O2/c1-10-18-9-13(16)15(21)19(10)8-2-3-14(20)11-4-6-12(17)7-5-11/h4-7,9H,2-3,8H2,1H3.
What are the key properties of 5-bromo-3-[4-(4-fluorophenyl)-4-oxobutyl]-2-methylpyrimidin-4-one?
5-bromo-3-[4-(4-fluorophenyl)-4-oxobutyl]-2-methylpyrimidin-4-one has a molecular weight of 353.19 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[4-(4-fluorophenyl)-4-oxobutyl]-2-methylpyrimidin-4-one is sourced from PubChem (CID 66309030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).