2-ethyl-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]-6-(trifluoromethyl)pyrimidin-4-one

C20H23F3N2O3 — CID 18717794

IUPAC2-ethyl-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCCc1nc(C(F)(F)F)cc(=O)n1CCOc1ccc(CC(C)C(C)=O)cc1
InChIInChI=1S/C20H23F3N2O3/c1-4-18-24-17(20(21,22)23)12-19(27)25(18)9-10-28-16-7-5-15(6-8-16)11-13(2)14(3)26/h5-8,12-13H,4,9-11H2,1-3H3
InChIKeyDXEDZOZXEWDELH-UHFFFAOYSA-N
MW396.41 g/mol
LogP3.67
Rot. Bonds8

About 2-ethyl-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]-6-(trifluoromethyl)pyrimidin-4-one

2-ethyl-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 18717794) has the molecular formula C20H23F3N2O3 and a molecular weight of 396.41 g/mol. Its IUPAC name is 2-ethyl-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-ethyl-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID18717794
Molecular FormulaC20H23F3N2O3
Molecular Weight396.41 g/mol
Exact Mass396.17
IUPAC Name2-ethyl-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCCc1nc(C(F)(F)F)cc(=O)n1CCOc1ccc(CC(C)C(C)=O)cc1
InChIInChI=1S/C20H23F3N2O3/c1-4-18-24-17(20(21,22)23)12-19(27)25(18)9-10-28-16-7-5-15(6-8-16)11-13(2)14(3)26/h5-8,12-13H,4,9-11H2,1-3H3
InChIKeyDXEDZOZXEWDELH-UHFFFAOYSA-N
XLogP3.67
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-ethyl-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]-6-(trifluoromethyl)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 2-ethyl-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 2-ethyl-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 18717794) is 2-ethyl-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 2-ethyl-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 2-ethyl-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]-6-(trifluoromethyl)pyrimidin-4-one is CCc1nc(C(F)(F)F)cc(=O)n1CCOc1ccc(CC(C)C(C)=O)cc1.
What is the InChIKey of 2-ethyl-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is DXEDZOZXEWDELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O3/c1-4-18-24-17(20(21,22)23)12-19(27)25(18)9-10-28-16-7-5-15(6-8-16)11-13(2)14(3)26/h5-8,12-13H,4,9-11H2,1-3H3.
What are the key properties of 2-ethyl-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]-6-(trifluoromethyl)pyrimidin-4-one?
2-ethyl-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 396.41 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 18717794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).