5-(bromomethyl)-2-ethyl-3-methyl-6-(trifluoromethyl)pyrimidin-4-one

C9H10BrF3N2O — CID 68989943

IUPAC5-(bromomethyl)-2-ethyl-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCCc1nc(C(F)(F)F)c(CBr)c(=O)n1C
InChIInChI=1S/C9H10BrF3N2O/c1-3-6-14-7(9(11,12)13)5(4-10)8(16)15(6)2/h3-4H2,1-2H3
InChIKeyJDYWCWQHISVYBH-UHFFFAOYSA-N
MW299.09 g/mol
LogP2.26
Rot. Bonds2

About 5-(bromomethyl)-2-ethyl-3-methyl-6-(trifluoromethyl)pyrimidin-4-one

5-(bromomethyl)-2-ethyl-3-methyl-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 68989943) has the molecular formula C9H10BrF3N2O and a molecular weight of 299.09 g/mol. Its IUPAC name is 5-(bromomethyl)-2-ethyl-3-methyl-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-(bromomethyl)-2-ethyl-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID68989943
Molecular FormulaC9H10BrF3N2O
Molecular Weight299.09 g/mol
Exact Mass297.99
IUPAC Name5-(bromomethyl)-2-ethyl-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCCc1nc(C(F)(F)F)c(CBr)c(=O)n1C
InChIInChI=1S/C9H10BrF3N2O/c1-3-6-14-7(9(11,12)13)5(4-10)8(16)15(6)2/h3-4H2,1-2H3
InChIKeyJDYWCWQHISVYBH-UHFFFAOYSA-N
XLogP2.26
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.09
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5-(bromomethyl)-2-ethyl-3-methyl-6-(trifluoromethyl)pyrimidin-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-(bromomethyl)-2-ethyl-3-methyl-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 5-(bromomethyl)-2-ethyl-3-methyl-6-(trifluoromethyl)pyrimidin-4-one (CID 68989943) is 5-(bromomethyl)-2-ethyl-3-methyl-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 5-(bromomethyl)-2-ethyl-3-methyl-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 5-(bromomethyl)-2-ethyl-3-methyl-6-(trifluoromethyl)pyrimidin-4-one is CCc1nc(C(F)(F)F)c(CBr)c(=O)n1C.
What is the InChIKey of 5-(bromomethyl)-2-ethyl-3-methyl-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is JDYWCWQHISVYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF3N2O/c1-3-6-14-7(9(11,12)13)5(4-10)8(16)15(6)2/h3-4H2,1-2H3.
What are the key properties of 5-(bromomethyl)-2-ethyl-3-methyl-6-(trifluoromethyl)pyrimidin-4-one?
5-(bromomethyl)-2-ethyl-3-methyl-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 299.09 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-ethyl-3-methyl-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 68989943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).