ethyl 6-(acetyloxymethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylate

C11H11F3N2O4 — CID 58431332

IUPACethyl 6-(acetyloxymethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylate
SMILESCCOC(=O)c1cc(COC(C)=O)nc(C(F)(F)F)n1
InChIInChI=1S/C11H11F3N2O4/c1-3-19-9(18)8-4-7(5-20-6(2)17)15-10(16-8)11(12,13)14/h4H,3,5H2,1-2H3
InChIKeyKPERDASQFPNDSX-UHFFFAOYSA-N
MW292.21 g/mol
LogP1.74
Rot. Bonds4

About ethyl 6-(acetyloxymethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylate

ethyl 6-(acetyloxymethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylate (PubChem CID 58431332) has the molecular formula C11H11F3N2O4 and a molecular weight of 292.21 g/mol. Its IUPAC name is ethyl 6-(acetyloxymethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-(acetyloxymethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylate
PubChem CID58431332
Molecular FormulaC11H11F3N2O4
Molecular Weight292.21 g/mol
Exact Mass292.07
IUPAC Nameethyl 6-(acetyloxymethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylate
SMILESCCOC(=O)c1cc(COC(C)=O)nc(C(F)(F)F)n1
InChIInChI=1S/C11H11F3N2O4/c1-3-19-9(18)8-4-7(5-20-6(2)17)15-10(16-8)11(12,13)14/h4H,3,5H2,1-2H3
InChIKeyKPERDASQFPNDSX-UHFFFAOYSA-N
XLogP1.74
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.21
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 6-(acetyloxymethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylate 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 ethyl 6-(acetyloxymethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylate?
The IUPAC name of ethyl 6-(acetyloxymethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylate (CID 58431332) is ethyl 6-(acetyloxymethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 6-(acetyloxymethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 6-(acetyloxymethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylate is CCOC(=O)c1cc(COC(C)=O)nc(C(F)(F)F)n1.
What is the InChIKey of ethyl 6-(acetyloxymethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylate?
The InChIKey is KPERDASQFPNDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O4/c1-3-19-9(18)8-4-7(5-20-6(2)17)15-10(16-8)11(12,13)14/h4H,3,5H2,1-2H3.
What are the key properties of ethyl 6-(acetyloxymethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylate?
ethyl 6-(acetyloxymethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylate has a molecular weight of 292.21 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(acetyloxymethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylate is sourced from PubChem (CID 58431332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).