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

C13H12BrFN2O — CID 55236458

IUPAC3-[(2-bromo-4-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(Cc2ccc(F)cc2Br)c(C)n1
InChIInChI=1S/C13H12BrFN2O/c1-8-5-13(18)17(9(2)16-8)7-10-3-4-11(15)6-12(10)14/h3-6H,7H2,1-2H3
InChIKeyNIDJGBUXUCVPFX-UHFFFAOYSA-N
MW311.15 g/mol
LogP2.81
Rot. Bonds2

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

3-[(2-bromo-4-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-one (PubChem CID 55236458) has the molecular formula C13H12BrFN2O and a molecular weight of 311.15 g/mol. Its IUPAC name is 3-[(2-bromo-4-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(2-bromo-4-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-one
PubChem CID55236458
Molecular FormulaC13H12BrFN2O
Molecular Weight311.15 g/mol
Exact Mass310.01
IUPAC Name3-[(2-bromo-4-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(Cc2ccc(F)cc2Br)c(C)n1
InChIInChI=1S/C13H12BrFN2O/c1-8-5-13(18)17(9(2)16-8)7-10-3-4-11(15)6-12(10)14/h3-6H,7H2,1-2H3
InChIKeyNIDJGBUXUCVPFX-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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Related Compounds

2-(4-fluorophenyl)-5-hydro-6H,7H,8H,9H,10H-pyrimidino[1,2-a]azaperhydroepin-4-one
CID 5241364
7-Bromo-2-[[(3-fluorophenyl)methyl-methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 8908783
3-[(2-Bromophenyl)methyl-methylamino]-1-methylpyrazin-2-one
CID 75422516
4H-Pyrido[1,2-a]pyrimidin-4-one, 2-(3-fluorophenyl)-7-methyl-
CID 10515084
2-(4-Fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 10610938
2-(4-Fluorophenyl)-8-methylpyrido[1,2-a]pyrimidin-4-one
CID 10706096
3-(2-Bromo-benzyl)-2-chloro-5-fluoro-3H-pyrimidin-4-one
CID 11186192
5-Bromo-3-[(3-fluorophenyl)methyl]-2-methyl-6-(2-phenylethyl)pyrimidin-4-one
CID 21089577
3-Benzyl-6-(1-bromoethyl)-5-fluoropyrimidin-4-one
CID 22323343
3-Benzyl-6-(2-bromoethyl)-5-fluoropyrimidin-4-one
CID 54525814
4-(2-bromo-5-fluorobenzyl)-6-methyl-3-(methylthio)-1,2,4-triazin-5(4H)-one
CID 58328530
3-benzhydryl-6-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 59314755

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[(2-bromo-4-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-one (CID 55236458) is 3-[(2-bromo-4-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[(2-bromo-4-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[(2-bromo-4-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-one is Cc1cc(=O)n(Cc2ccc(F)cc2Br)c(C)n1.
What is the InChIKey of 3-[(2-bromo-4-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-one?
The InChIKey is NIDJGBUXUCVPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O/c1-8-5-13(18)17(9(2)16-8)7-10-3-4-11(15)6-12(10)14/h3-6H,7H2,1-2H3.
What are the key properties of 3-[(2-bromo-4-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-one?
3-[(2-bromo-4-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-[(2-bromo-4-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 55236458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).