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

C7H7BrF2N2O — CID 165478468

IUPAC5-bromo-6-(difluoromethyl)-3-ethylpyrimidin-4-one
SMILESCCn1cnc(C(F)F)c(Br)c1=O
InChIInChI=1S/C7H7BrF2N2O/c1-2-12-3-11-5(6(9)10)4(8)7(12)13/h3,6H,2H2,1H3
InChIKeyZANSBVSSBQZSTO-UHFFFAOYSA-N
MW253.05 g/mol
LogP1.96
Rot. Bonds2

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

5-bromo-6-(difluoromethyl)-3-ethylpyrimidin-4-one (PubChem CID 165478468) has the molecular formula C7H7BrF2N2O and a molecular weight of 253.05 g/mol. Its IUPAC name is 5-bromo-6-(difluoromethyl)-3-ethylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-(difluoromethyl)-3-ethylpyrimidin-4-one
PubChem CID165478468
Molecular FormulaC7H7BrF2N2O
Molecular Weight253.05 g/mol
Exact Mass251.97
IUPAC Name5-bromo-6-(difluoromethyl)-3-ethylpyrimidin-4-one
SMILESCCn1cnc(C(F)F)c(Br)c1=O
InChIInChI=1S/C7H7BrF2N2O/c1-2-12-3-11-5(6(9)10)4(8)7(12)13/h3,6H,2H2,1H3
InChIKeyZANSBVSSBQZSTO-UHFFFAOYSA-N
XLogP1.96
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.05
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-bromo-6-(difluoromethyl)-3-ethylpyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(difluoromethyl)-3-ethylpyrimidin-4-one?
The IUPAC name of 5-bromo-6-(difluoromethyl)-3-ethylpyrimidin-4-one (CID 165478468) is 5-bromo-6-(difluoromethyl)-3-ethylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-(difluoromethyl)-3-ethylpyrimidin-4-one?
The canonical SMILES for 5-bromo-6-(difluoromethyl)-3-ethylpyrimidin-4-one is CCn1cnc(C(F)F)c(Br)c1=O.
What is the InChIKey of 5-bromo-6-(difluoromethyl)-3-ethylpyrimidin-4-one?
The InChIKey is ZANSBVSSBQZSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrF2N2O/c1-2-12-3-11-5(6(9)10)4(8)7(12)13/h3,6H,2H2,1H3.
What are the key properties of 5-bromo-6-(difluoromethyl)-3-ethylpyrimidin-4-one?
5-bromo-6-(difluoromethyl)-3-ethylpyrimidin-4-one has a molecular weight of 253.05 g/mol, XLogP of 1.96, 2 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-ethylpyrimidin-4-one is sourced from PubChem (CID 165478468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).