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

C6H4F3IN2O — CID 66309063

IUPAC5-iodo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
SMILESO=c1c(I)cncn1CC(F)(F)F
InChIInChI=1S/C6H4F3IN2O/c7-6(8,9)2-12-3-11-1-4(10)5(12)13/h1,3H,2H2
InChIKeyRFWQURNLPUFMCF-UHFFFAOYSA-N
MW304.01 g/mol
LogP1.41
Rot. Bonds1

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

5-iodo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one (PubChem CID 66309063) has the molecular formula C6H4F3IN2O and a molecular weight of 304.01 g/mol. Its IUPAC name is 5-iodo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
PubChem CID66309063
Molecular FormulaC6H4F3IN2O
Molecular Weight304.01 g/mol
Exact Mass303.93
IUPAC Name5-iodo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
SMILESO=c1c(I)cncn1CC(F)(F)F
InChIInChI=1S/C6H4F3IN2O/c7-6(8,9)2-12-3-11-1-4(10)5(12)13/h1,3H,2H2
InChIKeyRFWQURNLPUFMCF-UHFFFAOYSA-N
XLogP1.41
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.01
LogP ≤ 51.41
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-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The IUPAC name of 5-iodo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one (CID 66309063) is 5-iodo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one.
What is the SMILES notation for 5-iodo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The canonical SMILES for 5-iodo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one is O=c1c(I)cncn1CC(F)(F)F.
What is the InChIKey of 5-iodo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The InChIKey is RFWQURNLPUFMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3IN2O/c7-6(8,9)2-12-3-11-1-4(10)5(12)13/h1,3H,2H2.
What are the key properties of 5-iodo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
5-iodo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one has a molecular weight of 304.01 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one is sourced from PubChem (CID 66309063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).