3-(2-fluoroethyl)-5-iodo-6-methylpyrimidin-4-one

C7H8FIN2O — CID 80694478

IUPAC3-(2-fluoroethyl)-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(CCF)c(=O)c1I
InChIInChI=1S/C7H8FIN2O/c1-5-6(9)7(12)11(3-2-8)4-10-5/h4H,2-3H2,1H3
InChIKeyXHYRDLBXZLIYRX-UHFFFAOYSA-N
MW282.06 g/mol
LogP1.13
Rot. Bonds2

About 3-(2-fluoroethyl)-5-iodo-6-methylpyrimidin-4-one

3-(2-fluoroethyl)-5-iodo-6-methylpyrimidin-4-one (PubChem CID 80694478) has the molecular formula C7H8FIN2O and a molecular weight of 282.06 g/mol. Its IUPAC name is 3-(2-fluoroethyl)-5-iodo-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-(2-fluoroethyl)-5-iodo-6-methylpyrimidin-4-one
PubChem CID80694478
Molecular FormulaC7H8FIN2O
Molecular Weight282.06 g/mol
Exact Mass281.97
IUPAC Name3-(2-fluoroethyl)-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(CCF)c(=O)c1I
InChIInChI=1S/C7H8FIN2O/c1-5-6(9)7(12)11(3-2-8)4-10-5/h4H,2-3H2,1H3
InChIKeyXHYRDLBXZLIYRX-UHFFFAOYSA-N
XLogP1.13
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.06
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-fluoroethyl)-5-iodo-6-methylpyrimidin-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-(2-fluoroethyl)-5-iodo-6-methylpyrimidin-4-one?
The IUPAC name of 3-(2-fluoroethyl)-5-iodo-6-methylpyrimidin-4-one (CID 80694478) is 3-(2-fluoroethyl)-5-iodo-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-(2-fluoroethyl)-5-iodo-6-methylpyrimidin-4-one?
The canonical SMILES for 3-(2-fluoroethyl)-5-iodo-6-methylpyrimidin-4-one is Cc1ncn(CCF)c(=O)c1I.
What is the InChIKey of 3-(2-fluoroethyl)-5-iodo-6-methylpyrimidin-4-one?
The InChIKey is XHYRDLBXZLIYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8FIN2O/c1-5-6(9)7(12)11(3-2-8)4-10-5/h4H,2-3H2,1H3.
What are the key properties of 3-(2-fluoroethyl)-5-iodo-6-methylpyrimidin-4-one?
3-(2-fluoroethyl)-5-iodo-6-methylpyrimidin-4-one has a molecular weight of 282.06 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoroethyl)-5-iodo-6-methylpyrimidin-4-one is sourced from PubChem (CID 80694478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).