1-[(4-bromo-2-fluorophenyl)methyl]-4,6-dimethylpyrimidin-2-one

C13H12BrFN2O — CID 54971082

IUPAC1-[(4-bromo-2-fluorophenyl)methyl]-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(Cc2ccc(Br)cc2F)c(=O)n1
InChIInChI=1S/C13H12BrFN2O/c1-8-5-9(2)17(13(18)16-8)7-10-3-4-11(14)6-12(10)15/h3-6H,7H2,1-2H3
InChIKeySEOMKMZYDAKLAM-UHFFFAOYSA-N
MW311.15 g/mol
LogP2.81
Rot. Bonds2

About 1-[(4-bromo-2-fluorophenyl)methyl]-4,6-dimethylpyrimidin-2-one

1-[(4-bromo-2-fluorophenyl)methyl]-4,6-dimethylpyrimidin-2-one (PubChem CID 54971082) has the molecular formula C13H12BrFN2O and a molecular weight of 311.15 g/mol. Its IUPAC name is 1-[(4-bromo-2-fluorophenyl)methyl]-4,6-dimethylpyrimidin-2-one.

Molecular Properties

Compound Name1-[(4-bromo-2-fluorophenyl)methyl]-4,6-dimethylpyrimidin-2-one
PubChem CID54971082
Molecular FormulaC13H12BrFN2O
Molecular Weight311.15 g/mol
Exact Mass310.01
IUPAC Name1-[(4-bromo-2-fluorophenyl)methyl]-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(Cc2ccc(Br)cc2F)c(=O)n1
InChIInChI=1S/C13H12BrFN2O/c1-8-5-9(2)17(13(18)16-8)7-10-3-4-11(14)6-12(10)15/h3-6H,7H2,1-2H3
InChIKeySEOMKMZYDAKLAM-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 1-[(4-bromo-2-fluorophenyl)methyl]-4,6-dimethylpyrimidin-2-one?
The IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-4,6-dimethylpyrimidin-2-one (CID 54971082) is 1-[(4-bromo-2-fluorophenyl)methyl]-4,6-dimethylpyrimidin-2-one.
What is the SMILES notation for 1-[(4-bromo-2-fluorophenyl)methyl]-4,6-dimethylpyrimidin-2-one?
The canonical SMILES for 1-[(4-bromo-2-fluorophenyl)methyl]-4,6-dimethylpyrimidin-2-one is Cc1cc(C)n(Cc2ccc(Br)cc2F)c(=O)n1.
What is the InChIKey of 1-[(4-bromo-2-fluorophenyl)methyl]-4,6-dimethylpyrimidin-2-one?
The InChIKey is SEOMKMZYDAKLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O/c1-8-5-9(2)17(13(18)16-8)7-10-3-4-11(14)6-12(10)15/h3-6H,7H2,1-2H3.
What are the key properties of 1-[(4-bromo-2-fluorophenyl)methyl]-4,6-dimethylpyrimidin-2-one?
1-[(4-bromo-2-fluorophenyl)methyl]-4,6-dimethylpyrimidin-2-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 1-[(4-bromo-2-fluorophenyl)methyl]-4,6-dimethylpyrimidin-2-one is sourced from PubChem (CID 54971082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).