5-iodo-6-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one

C7H6F3IN2O — CID 66341775

IUPAC5-iodo-6-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
SMILESCc1ncn(CC(F)(F)F)c(=O)c1I
InChIInChI=1S/C7H6F3IN2O/c1-4-5(11)6(14)13(3-12-4)2-7(8,9)10/h3H,2H2,1H3
InChIKeyUFIFECNLZLPFBA-UHFFFAOYSA-N
MW318.04 g/mol
LogP1.72
Rot. Bonds1

About 5-iodo-6-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one

5-iodo-6-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one (PubChem CID 66341775) has the molecular formula C7H6F3IN2O and a molecular weight of 318.04 g/mol. Its IUPAC name is 5-iodo-6-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-6-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
PubChem CID66341775
Molecular FormulaC7H6F3IN2O
Molecular Weight318.04 g/mol
Exact Mass317.95
IUPAC Name5-iodo-6-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
SMILESCc1ncn(CC(F)(F)F)c(=O)c1I
InChIInChI=1S/C7H6F3IN2O/c1-4-5(11)6(14)13(3-12-4)2-7(8,9)10/h3H,2H2,1H3
InChIKeyUFIFECNLZLPFBA-UHFFFAOYSA-N
XLogP1.72
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.04
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-6-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The IUPAC name of 5-iodo-6-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one (CID 66341775) is 5-iodo-6-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one.
What is the SMILES notation for 5-iodo-6-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The canonical SMILES for 5-iodo-6-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one is Cc1ncn(CC(F)(F)F)c(=O)c1I.
What is the InChIKey of 5-iodo-6-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The InChIKey is UFIFECNLZLPFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3IN2O/c1-4-5(11)6(14)13(3-12-4)2-7(8,9)10/h3H,2H2,1H3.
What are the key properties of 5-iodo-6-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
5-iodo-6-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one has a molecular weight of 318.04 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-6-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one is sourced from PubChem (CID 66341775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).