3-[(3-bromo-4-fluorophenyl)methyl]-6-methylpyrimidin-4-one

C12H10BrFN2O — CID 54970798

IUPAC3-[(3-bromo-4-fluorophenyl)methyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(Cc2ccc(F)c(Br)c2)cn1
InChIInChI=1S/C12H10BrFN2O/c1-8-4-12(17)16(7-15-8)6-9-2-3-11(14)10(13)5-9/h2-5,7H,6H2,1H3
InChIKeyZXLYWDOZDKGBTA-UHFFFAOYSA-N
MW297.13 g/mol
LogP2.50
Rot. Bonds2

About 3-[(3-bromo-4-fluorophenyl)methyl]-6-methylpyrimidin-4-one

3-[(3-bromo-4-fluorophenyl)methyl]-6-methylpyrimidin-4-one (PubChem CID 54970798) has the molecular formula C12H10BrFN2O and a molecular weight of 297.13 g/mol. Its IUPAC name is 3-[(3-bromo-4-fluorophenyl)methyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(3-bromo-4-fluorophenyl)methyl]-6-methylpyrimidin-4-one
PubChem CID54970798
Molecular FormulaC12H10BrFN2O
Molecular Weight297.13 g/mol
Exact Mass296.00
IUPAC Name3-[(3-bromo-4-fluorophenyl)methyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(Cc2ccc(F)c(Br)c2)cn1
InChIInChI=1S/C12H10BrFN2O/c1-8-4-12(17)16(7-15-8)6-9-2-3-11(14)10(13)5-9/h2-5,7H,6H2,1H3
InChIKeyZXLYWDOZDKGBTA-UHFFFAOYSA-N
XLogP2.50
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.13
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[(3-bromo-4-fluorophenyl)methyl]-6-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 3-[(3-bromo-4-fluorophenyl)methyl]-6-methylpyrimidin-4-one?
The IUPAC name of 3-[(3-bromo-4-fluorophenyl)methyl]-6-methylpyrimidin-4-one (CID 54970798) is 3-[(3-bromo-4-fluorophenyl)methyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(3-bromo-4-fluorophenyl)methyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[(3-bromo-4-fluorophenyl)methyl]-6-methylpyrimidin-4-one is Cc1cc(=O)n(Cc2ccc(F)c(Br)c2)cn1.
What is the InChIKey of 3-[(3-bromo-4-fluorophenyl)methyl]-6-methylpyrimidin-4-one?
The InChIKey is ZXLYWDOZDKGBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O/c1-8-4-12(17)16(7-15-8)6-9-2-3-11(14)10(13)5-9/h2-5,7H,6H2,1H3.
What are the key properties of 3-[(3-bromo-4-fluorophenyl)methyl]-6-methylpyrimidin-4-one?
3-[(3-bromo-4-fluorophenyl)methyl]-6-methylpyrimidin-4-one has a molecular weight of 297.13 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-fluorophenyl)methyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 54970798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).