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

C6H5F3N2O — CID 142716488

IUPAC5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cncc1CC(F)(F)F
InChIInChI=1S/C6H5F3N2O/c7-6(8,9)1-4-2-10-3-11-5(4)12/h2-3H,1H2,(H,10,11,12)
InChIKeyXPJSKGQXNZOGLZ-UHFFFAOYSA-N
MW178.11 g/mol
LogP0.87
Rot. Bonds1

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

5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one (PubChem CID 142716488) has the molecular formula C6H5F3N2O and a molecular weight of 178.11 g/mol. Its IUPAC name is 5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
PubChem CID142716488
Molecular FormulaC6H5F3N2O
Molecular Weight178.11 g/mol
Exact Mass178.04
IUPAC Name5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cncc1CC(F)(F)F
InChIInChI=1S/C6H5F3N2O/c7-6(8,9)1-4-2-10-3-11-5(4)12/h2-3H,1H2,(H,10,11,12)
InChIKeyXPJSKGQXNZOGLZ-UHFFFAOYSA-N
XLogP0.87
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.11
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 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 5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one (CID 142716488) is 5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one is O=c1[nH]cncc1CC(F)(F)F.
What is the InChIKey of 5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
The InChIKey is XPJSKGQXNZOGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O/c7-6(8,9)1-4-2-10-3-11-5(4)12/h2-3H,1H2,(H,10,11,12).
What are the key properties of 5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one has a molecular weight of 178.11 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 142716488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).