2-iodo-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one

C6H4F3IN2O — CID 170115865

IUPAC2-iodo-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(I)ncc1CC(F)(F)F
InChIInChI=1S/C6H4F3IN2O/c7-6(8,9)1-3-2-11-5(10)12-4(3)13/h2H,1H2,(H,11,12,13)
InChIKeyXILYIJYBFPUMMH-UHFFFAOYSA-N
MW304.01 g/mol
LogP1.48
Rot. Bonds1

About 2-iodo-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one

2-iodo-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one (PubChem CID 170115865) has the molecular formula C6H4F3IN2O and a molecular weight of 304.01 g/mol. Its IUPAC name is 2-iodo-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-iodo-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
PubChem CID170115865
Molecular FormulaC6H4F3IN2O
Molecular Weight304.01 g/mol
Exact Mass303.93
IUPAC Name2-iodo-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(I)ncc1CC(F)(F)F
InChIInChI=1S/C6H4F3IN2O/c7-6(8,9)1-3-2-11-5(10)12-4(3)13/h2H,1H2,(H,11,12,13)
InChIKeyXILYIJYBFPUMMH-UHFFFAOYSA-N
XLogP1.48
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.01
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-iodo-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-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 2-iodo-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-iodo-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one (CID 170115865) is 2-iodo-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-iodo-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-iodo-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one is O=c1[nH]c(I)ncc1CC(F)(F)F.
What is the InChIKey of 2-iodo-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
The InChIKey is XILYIJYBFPUMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3IN2O/c7-6(8,9)1-3-2-11-5(10)12-4(3)13/h2H,1H2,(H,11,12,13).
What are the key properties of 2-iodo-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
2-iodo-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one has a molecular weight of 304.01 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 170115865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).