3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one

C8H10F3N3O — CID 63795974

IUPAC3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one
SMILESO=c1ccncn1CCNCC(F)(F)F
InChIInChI=1S/C8H10F3N3O/c9-8(10,11)5-12-3-4-14-6-13-2-1-7(14)15/h1-2,6,12H,3-5H2
InChIKeyRWISBDXYSIFLJW-UHFFFAOYSA-N
MW221.18 g/mol
LogP0.40
Rot. Bonds4

About 3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one

3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one (PubChem CID 63795974) has the molecular formula C8H10F3N3O and a molecular weight of 221.18 g/mol. Its IUPAC name is 3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one
PubChem CID63795974
Molecular FormulaC8H10F3N3O
Molecular Weight221.18 g/mol
Exact Mass221.08
IUPAC Name3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one
SMILESO=c1ccncn1CCNCC(F)(F)F
InChIInChI=1S/C8H10F3N3O/c9-8(10,11)5-12-3-4-14-6-13-2-1-7(14)15/h1-2,6,12H,3-5H2
InChIKeyRWISBDXYSIFLJW-UHFFFAOYSA-N
XLogP0.40
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-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-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one?
The IUPAC name of 3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one (CID 63795974) is 3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one?
The canonical SMILES for 3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one is O=c1ccncn1CCNCC(F)(F)F.
What is the InChIKey of 3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one?
The InChIKey is RWISBDXYSIFLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O/c9-8(10,11)5-12-3-4-14-6-13-2-1-7(14)15/h1-2,6,12H,3-5H2.
What are the key properties of 3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one?
3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one has a molecular weight of 221.18 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one is sourced from PubChem (CID 63795974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).