4-(3-bromo-2-fluorophenyl)-2-ethyl-5-methyl-1H-pyrimidin-6-one

C13H12BrFN2O — CID 136980800

IUPAC4-(3-bromo-2-fluorophenyl)-2-ethyl-5-methyl-1H-pyrimidin-6-one
SMILESCCc1nc(-c2cccc(Br)c2F)c(C)c(=O)[nH]1
InChIInChI=1S/C13H12BrFN2O/c1-3-10-16-12(7(2)13(18)17-10)8-5-4-6-9(14)11(8)15/h4-6H,3H2,1-2H3,(H,16,17,18)
InChIKeyCDLDBGKWYFWUQP-UHFFFAOYSA-N
MW311.15 g/mol
LogP3.21
Rot. Bonds2

About 4-(3-bromo-2-fluorophenyl)-2-ethyl-5-methyl-1H-pyrimidin-6-one

4-(3-bromo-2-fluorophenyl)-2-ethyl-5-methyl-1H-pyrimidin-6-one (PubChem CID 136980800) has the molecular formula C13H12BrFN2O and a molecular weight of 311.15 g/mol. Its IUPAC name is 4-(3-bromo-2-fluorophenyl)-2-ethyl-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-bromo-2-fluorophenyl)-2-ethyl-5-methyl-1H-pyrimidin-6-one
PubChem CID136980800
Molecular FormulaC13H12BrFN2O
Molecular Weight311.15 g/mol
Exact Mass310.01
IUPAC Name4-(3-bromo-2-fluorophenyl)-2-ethyl-5-methyl-1H-pyrimidin-6-one
SMILESCCc1nc(-c2cccc(Br)c2F)c(C)c(=O)[nH]1
InChIInChI=1S/C13H12BrFN2O/c1-3-10-16-12(7(2)13(18)17-10)8-5-4-6-9(14)11(8)15/h4-6H,3H2,1-2H3,(H,16,17,18)
InChIKeyCDLDBGKWYFWUQP-UHFFFAOYSA-N
XLogP3.21
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.15
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(3-bromo-2-fluorophenyl)-2-ethyl-5-methyl-1H-pyrimidin-6-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 4-(3-bromo-2-fluorophenyl)-2-ethyl-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-bromo-2-fluorophenyl)-2-ethyl-5-methyl-1H-pyrimidin-6-one (CID 136980800) is 4-(3-bromo-2-fluorophenyl)-2-ethyl-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-bromo-2-fluorophenyl)-2-ethyl-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-bromo-2-fluorophenyl)-2-ethyl-5-methyl-1H-pyrimidin-6-one is CCc1nc(-c2cccc(Br)c2F)c(C)c(=O)[nH]1.
What is the InChIKey of 4-(3-bromo-2-fluorophenyl)-2-ethyl-5-methyl-1H-pyrimidin-6-one?
The InChIKey is CDLDBGKWYFWUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O/c1-3-10-16-12(7(2)13(18)17-10)8-5-4-6-9(14)11(8)15/h4-6H,3H2,1-2H3,(H,16,17,18).
What are the key properties of 4-(3-bromo-2-fluorophenyl)-2-ethyl-5-methyl-1H-pyrimidin-6-one?
4-(3-bromo-2-fluorophenyl)-2-ethyl-5-methyl-1H-pyrimidin-6-one has a molecular weight of 311.15 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2-fluorophenyl)-2-ethyl-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136980800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).