3-[(4-bromo-2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-one

C13H12BrFN2O — CID 63770074

IUPAC3-[(4-bromo-2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(Cc2ccc(Br)cc2F)c(C)n1
InChIInChI=1S/C13H12BrFN2O/c1-8-5-13(18)17(9(2)16-8)7-10-3-4-11(14)6-12(10)15/h3-6H,7H2,1-2H3
InChIKeyICBYXVSLYBYVAD-UHFFFAOYSA-N
MW311.15 g/mol
LogP2.81
Rot. Bonds2

About 3-[(4-bromo-2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-one

3-[(4-bromo-2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-one (PubChem CID 63770074) has the molecular formula C13H12BrFN2O and a molecular weight of 311.15 g/mol. Its IUPAC name is 3-[(4-bromo-2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(4-bromo-2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-one
PubChem CID63770074
Molecular FormulaC13H12BrFN2O
Molecular Weight311.15 g/mol
Exact Mass310.01
IUPAC Name3-[(4-bromo-2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(Cc2ccc(Br)cc2F)c(C)n1
InChIInChI=1S/C13H12BrFN2O/c1-8-5-13(18)17(9(2)16-8)7-10-3-4-11(14)6-12(10)15/h3-6H,7H2,1-2H3
InChIKeyICBYXVSLYBYVAD-UHFFFAOYSA-N
XLogP2.81
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.15
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[(4-bromo-2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-one (CID 63770074) is 3-[(4-bromo-2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[(4-bromo-2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[(4-bromo-2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-one is Cc1cc(=O)n(Cc2ccc(Br)cc2F)c(C)n1.
What is the InChIKey of 3-[(4-bromo-2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-one?
The InChIKey is ICBYXVSLYBYVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O/c1-8-5-13(18)17(9(2)16-8)7-10-3-4-11(14)6-12(10)15/h3-6H,7H2,1-2H3.
What are the key properties of 3-[(4-bromo-2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-one?
3-[(4-bromo-2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-one has a molecular weight of 311.15 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 63770074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).