5-bromo-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidin-4-one

C13H9BrF4N2O — CID 167877894

IUPAC5-bromo-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidin-4-one
SMILESCc1ncn(Cc2cccc(C(F)(F)F)c2F)c(=O)c1Br
InChIInChI=1S/C13H9BrF4N2O/c1-7-10(14)12(21)20(6-19-7)5-8-3-2-4-9(11(8)15)13(16,17)18/h2-4,6H,5H2,1H3
InChIKeyIJCXTHMJYUDMRA-UHFFFAOYSA-N
MW365.12 g/mol
LogP3.52
Rot. Bonds2

About 5-bromo-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidin-4-one

5-bromo-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidin-4-one (PubChem CID 167877894) has the molecular formula C13H9BrF4N2O and a molecular weight of 365.12 g/mol. Its IUPAC name is 5-bromo-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidin-4-one
PubChem CID167877894
Molecular FormulaC13H9BrF4N2O
Molecular Weight365.12 g/mol
Exact Mass363.98
IUPAC Name5-bromo-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidin-4-one
SMILESCc1ncn(Cc2cccc(C(F)(F)F)c2F)c(=O)c1Br
InChIInChI=1S/C13H9BrF4N2O/c1-7-10(14)12(21)20(6-19-7)5-8-3-2-4-9(11(8)15)13(16,17)18/h2-4,6H,5H2,1H3
InChIKeyIJCXTHMJYUDMRA-UHFFFAOYSA-N
XLogP3.52
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.12
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidin-4-one (CID 167877894) is 5-bromo-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidin-4-one is Cc1ncn(Cc2cccc(C(F)(F)F)c2F)c(=O)c1Br.
What is the InChIKey of 5-bromo-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidin-4-one?
The InChIKey is IJCXTHMJYUDMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF4N2O/c1-7-10(14)12(21)20(6-19-7)5-8-3-2-4-9(11(8)15)13(16,17)18/h2-4,6H,5H2,1H3.
What are the key properties of 5-bromo-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidin-4-one?
5-bromo-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidin-4-one has a molecular weight of 365.12 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 167877894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).