5-iodo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one

C7H6F3IN2O — CID 66309502

IUPAC5-iodo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
SMILESO=c1c(I)cncn1CCC(F)(F)F
InChIInChI=1S/C7H6F3IN2O/c8-7(9,10)1-2-13-4-12-3-5(11)6(13)14/h3-4H,1-2H2
InChIKeyJWSACSMEGDADMP-UHFFFAOYSA-N
MW318.04 g/mol
LogP1.80
Rot. Bonds2

About 5-iodo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one

5-iodo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one (PubChem CID 66309502) has the molecular formula C7H6F3IN2O and a molecular weight of 318.04 g/mol. Its IUPAC name is 5-iodo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
PubChem CID66309502
Molecular FormulaC7H6F3IN2O
Molecular Weight318.04 g/mol
Exact Mass317.95
IUPAC Name5-iodo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
SMILESO=c1c(I)cncn1CCC(F)(F)F
InChIInChI=1S/C7H6F3IN2O/c8-7(9,10)1-2-13-4-12-3-5(11)6(13)14/h3-4H,1-2H2
InChIKeyJWSACSMEGDADMP-UHFFFAOYSA-N
XLogP1.80
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.04
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-iodo-3-(3,3,3-trifluoropropyl)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-iodo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one?
The IUPAC name of 5-iodo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one (CID 66309502) is 5-iodo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one.
What is the SMILES notation for 5-iodo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one?
The canonical SMILES for 5-iodo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one is O=c1c(I)cncn1CCC(F)(F)F.
What is the InChIKey of 5-iodo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one?
The InChIKey is JWSACSMEGDADMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3IN2O/c8-7(9,10)1-2-13-4-12-3-5(11)6(13)14/h3-4H,1-2H2.
What are the key properties of 5-iodo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one?
5-iodo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one has a molecular weight of 318.04 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one is sourced from PubChem (CID 66309502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).