5-bromo-3-[2-(4-fluorophenyl)-2-oxoethyl]pyrimidin-4-one

C12H8BrFN2O2 — CID 66309769

IUPAC5-bromo-3-[2-(4-fluorophenyl)-2-oxoethyl]pyrimidin-4-one
SMILESO=C(Cn1cncc(Br)c1=O)c1ccc(F)cc1
InChIInChI=1S/C12H8BrFN2O2/c13-10-5-15-7-16(12(10)18)6-11(17)8-1-3-9(14)4-2-8/h1-5,7H,6H2
InChIKeyDJTWESPGOMFGQV-UHFFFAOYSA-N
MW311.11 g/mol
LogP2.03
Rot. Bonds3

About 5-bromo-3-[2-(4-fluorophenyl)-2-oxoethyl]pyrimidin-4-one

5-bromo-3-[2-(4-fluorophenyl)-2-oxoethyl]pyrimidin-4-one (PubChem CID 66309769) has the molecular formula C12H8BrFN2O2 and a molecular weight of 311.11 g/mol. Its IUPAC name is 5-bromo-3-[2-(4-fluorophenyl)-2-oxoethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-(4-fluorophenyl)-2-oxoethyl]pyrimidin-4-one
PubChem CID66309769
Molecular FormulaC12H8BrFN2O2
Molecular Weight311.11 g/mol
Exact Mass309.98
IUPAC Name5-bromo-3-[2-(4-fluorophenyl)-2-oxoethyl]pyrimidin-4-one
SMILESO=C(Cn1cncc(Br)c1=O)c1ccc(F)cc1
InChIInChI=1S/C12H8BrFN2O2/c13-10-5-15-7-16(12(10)18)6-11(17)8-1-3-9(14)4-2-8/h1-5,7H,6H2
InChIKeyDJTWESPGOMFGQV-UHFFFAOYSA-N
XLogP2.03
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.11
LogP ≤ 52.03
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-(4-fluorophenyl)-2-oxoethyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-(4-fluorophenyl)-2-oxoethyl]pyrimidin-4-one (CID 66309769) is 5-bromo-3-[2-(4-fluorophenyl)-2-oxoethyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-(4-fluorophenyl)-2-oxoethyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-(4-fluorophenyl)-2-oxoethyl]pyrimidin-4-one is O=C(Cn1cncc(Br)c1=O)c1ccc(F)cc1.
What is the InChIKey of 5-bromo-3-[2-(4-fluorophenyl)-2-oxoethyl]pyrimidin-4-one?
The InChIKey is DJTWESPGOMFGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN2O2/c13-10-5-15-7-16(12(10)18)6-11(17)8-1-3-9(14)4-2-8/h1-5,7H,6H2.
What are the key properties of 5-bromo-3-[2-(4-fluorophenyl)-2-oxoethyl]pyrimidin-4-one?
5-bromo-3-[2-(4-fluorophenyl)-2-oxoethyl]pyrimidin-4-one has a molecular weight of 311.11 g/mol, XLogP of 2.03, 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-(4-fluorophenyl)-2-oxoethyl]pyrimidin-4-one is sourced from PubChem (CID 66309769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).