1-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione

C11H15F3N2O3 — CID 55238821

IUPAC1-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione
SMILESCCCn1ccc(=O)n(CCOCC(F)(F)F)c1=O
InChIInChI=1S/C11H15F3N2O3/c1-2-4-15-5-3-9(17)16(10(15)18)6-7-19-8-11(12,13)14/h3,5H,2,4,6-8H2,1H3
InChIKeyCXZRRPXEHUVADJ-UHFFFAOYSA-N
MW280.25 g/mol
LogP1.00
Rot. Bonds6

About 1-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione

1-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione (PubChem CID 55238821) has the molecular formula C11H15F3N2O3 and a molecular weight of 280.25 g/mol. Its IUPAC name is 1-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione
PubChem CID55238821
Molecular FormulaC11H15F3N2O3
Molecular Weight280.25 g/mol
Exact Mass280.10
IUPAC Name1-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione
SMILESCCCn1ccc(=O)n(CCOCC(F)(F)F)c1=O
InChIInChI=1S/C11H15F3N2O3/c1-2-4-15-5-3-9(17)16(10(15)18)6-7-19-8-11(12,13)14/h3,5H,2,4,6-8H2,1H3
InChIKeyCXZRRPXEHUVADJ-UHFFFAOYSA-N
XLogP1.00
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione 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 1-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione (CID 55238821) is 1-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione is CCCn1ccc(=O)n(CCOCC(F)(F)F)c1=O.
What is the InChIKey of 1-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione?
The InChIKey is CXZRRPXEHUVADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O3/c1-2-4-15-5-3-9(17)16(10(15)18)6-7-19-8-11(12,13)14/h3,5H,2,4,6-8H2,1H3.
What are the key properties of 1-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione?
1-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione has a molecular weight of 280.25 g/mol, XLogP of 1.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 55238821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).