5-bromo-6-(difluoromethyl)-3-methylpyrimidin-4-one

C6H5BrF2N2O — CID 129260660

IUPAC5-bromo-6-(difluoromethyl)-3-methylpyrimidin-4-one
SMILESCn1cnc(C(F)F)c(Br)c1=O
InChIInChI=1S/C6H5BrF2N2O/c1-11-2-10-4(5(8)9)3(7)6(11)12/h2,5H,1H3
InChIKeyCZLHSIAAVUJEDT-UHFFFAOYSA-N
MW239.02 g/mol
LogP1.48
Rot. Bonds1

About 5-bromo-6-(difluoromethyl)-3-methylpyrimidin-4-one

5-bromo-6-(difluoromethyl)-3-methylpyrimidin-4-one (PubChem CID 129260660) has the molecular formula C6H5BrF2N2O and a molecular weight of 239.02 g/mol. Its IUPAC name is 5-bromo-6-(difluoromethyl)-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-(difluoromethyl)-3-methylpyrimidin-4-one
PubChem CID129260660
Molecular FormulaC6H5BrF2N2O
Molecular Weight239.02 g/mol
Exact Mass237.96
IUPAC Name5-bromo-6-(difluoromethyl)-3-methylpyrimidin-4-one
SMILESCn1cnc(C(F)F)c(Br)c1=O
InChIInChI=1S/C6H5BrF2N2O/c1-11-2-10-4(5(8)9)3(7)6(11)12/h2,5H,1H3
InChIKeyCZLHSIAAVUJEDT-UHFFFAOYSA-N
XLogP1.48
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.02
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(difluoromethyl)-3-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-6-(difluoromethyl)-3-methylpyrimidin-4-one (CID 129260660) is 5-bromo-6-(difluoromethyl)-3-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-(difluoromethyl)-3-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-6-(difluoromethyl)-3-methylpyrimidin-4-one is Cn1cnc(C(F)F)c(Br)c1=O.
What is the InChIKey of 5-bromo-6-(difluoromethyl)-3-methylpyrimidin-4-one?
The InChIKey is CZLHSIAAVUJEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrF2N2O/c1-11-2-10-4(5(8)9)3(7)6(11)12/h2,5H,1H3.
What are the key properties of 5-bromo-6-(difluoromethyl)-3-methylpyrimidin-4-one?
5-bromo-6-(difluoromethyl)-3-methylpyrimidin-4-one has a molecular weight of 239.02 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(difluoromethyl)-3-methylpyrimidin-4-one is sourced from PubChem (CID 129260660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).