5-bromo-3-(2,2-difluoroethyl)pyrimidin-4-one

C6H5BrF2N2O — CID 66308916

IUPAC5-bromo-3-(2,2-difluoroethyl)pyrimidin-4-one
SMILESO=c1c(Br)cncn1CC(F)F
InChIInChI=1S/C6H5BrF2N2O/c7-4-1-10-3-11(6(4)12)2-5(8)9/h1,3,5H,2H2
InChIKeyBQJREAKBNOFOKQ-UHFFFAOYSA-N
MW239.02 g/mol
LogP1.27
Rot. Bonds2

About 5-bromo-3-(2,2-difluoroethyl)pyrimidin-4-one

5-bromo-3-(2,2-difluoroethyl)pyrimidin-4-one (PubChem CID 66308916) has the molecular formula C6H5BrF2N2O and a molecular weight of 239.02 g/mol. Its IUPAC name is 5-bromo-3-(2,2-difluoroethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(2,2-difluoroethyl)pyrimidin-4-one
PubChem CID66308916
Molecular FormulaC6H5BrF2N2O
Molecular Weight239.02 g/mol
Exact Mass237.96
IUPAC Name5-bromo-3-(2,2-difluoroethyl)pyrimidin-4-one
SMILESO=c1c(Br)cncn1CC(F)F
InChIInChI=1S/C6H5BrF2N2O/c7-4-1-10-3-11(6(4)12)2-5(8)9/h1,3,5H,2H2
InChIKeyBQJREAKBNOFOKQ-UHFFFAOYSA-N
XLogP1.27
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.02
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2,2-difluoroethyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-3-(2,2-difluoroethyl)pyrimidin-4-one (CID 66308916) is 5-bromo-3-(2,2-difluoroethyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(2,2-difluoroethyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(2,2-difluoroethyl)pyrimidin-4-one is O=c1c(Br)cncn1CC(F)F.
What is the InChIKey of 5-bromo-3-(2,2-difluoroethyl)pyrimidin-4-one?
The InChIKey is BQJREAKBNOFOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrF2N2O/c7-4-1-10-3-11(6(4)12)2-5(8)9/h1,3,5H,2H2.
What are the key properties of 5-bromo-3-(2,2-difluoroethyl)pyrimidin-4-one?
5-bromo-3-(2,2-difluoroethyl)pyrimidin-4-one has a molecular weight of 239.02 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2,2-difluoroethyl)pyrimidin-4-one is sourced from PubChem (CID 66308916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).