3-iodo-6-(trifluoromethyl)pyrimidin-4-one

C5H2F3IN2O — CID 88634582

IUPAC3-iodo-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)ncn1I
InChIInChI=1S/C5H2F3IN2O/c6-5(7,8)3-1-4(12)11(9)2-10-3/h1-2H
InChIKeyITPUWPHLILMKTL-UHFFFAOYSA-N
MW289.98 g/mol
LogP1.46
Rot. Bonds

About 3-iodo-6-(trifluoromethyl)pyrimidin-4-one

3-iodo-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 88634582) has the molecular formula C5H2F3IN2O and a molecular weight of 289.98 g/mol. Its IUPAC name is 3-iodo-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-iodo-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID88634582
Molecular FormulaC5H2F3IN2O
Molecular Weight289.98 g/mol
Exact Mass289.92
IUPAC Name3-iodo-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)ncn1I
InChIInChI=1S/C5H2F3IN2O/c6-5(7,8)3-1-4(12)11(9)2-10-3/h1-2H
InChIKeyITPUWPHLILMKTL-UHFFFAOYSA-N
XLogP1.46
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.98
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-iodo-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 3-iodo-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-iodo-6-(trifluoromethyl)pyrimidin-4-one (CID 88634582) is 3-iodo-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-iodo-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-iodo-6-(trifluoromethyl)pyrimidin-4-one is O=c1cc(C(F)(F)F)ncn1I.
What is the InChIKey of 3-iodo-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is ITPUWPHLILMKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F3IN2O/c6-5(7,8)3-1-4(12)11(9)2-10-3/h1-2H.
What are the key properties of 3-iodo-6-(trifluoromethyl)pyrimidin-4-one?
3-iodo-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 289.98 g/mol, XLogP of 1.46, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 88634582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).