3-[4-[2-[2-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid

C19H21F3N2O4 — CID 18717812

IUPAC3-[4-[2-[2-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid
SMILESCCc1nc(C(F)(F)F)cc(=O)n1CCOc1ccc(CC(C)C(=O)O)cc1
InChIInChI=1S/C19H21F3N2O4/c1-3-16-23-15(19(20,21)22)11-17(25)24(16)8-9-28-14-6-4-13(5-7-14)10-12(2)18(26)27/h4-7,11-12H,3,8-10H2,1-2H3,(H,26,27)
InChIKeyPMNWDYOBTAOFGG-UHFFFAOYSA-N
MW398.38 g/mol
LogP3.17
Rot. Bonds8

About 3-[4-[2-[2-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid

3-[4-[2-[2-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid (PubChem CID 18717812) has the molecular formula C19H21F3N2O4 and a molecular weight of 398.38 g/mol. Its IUPAC name is 3-[4-[2-[2-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[2-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid
PubChem CID18717812
Molecular FormulaC19H21F3N2O4
Molecular Weight398.38 g/mol
Exact Mass398.15
IUPAC Name3-[4-[2-[2-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid
SMILESCCc1nc(C(F)(F)F)cc(=O)n1CCOc1ccc(CC(C)C(=O)O)cc1
InChIInChI=1S/C19H21F3N2O4/c1-3-16-23-15(19(20,21)22)11-17(25)24(16)8-9-28-14-6-4-13(5-7-14)10-12(2)18(26)27/h4-7,11-12H,3,8-10H2,1-2H3,(H,26,27)
InChIKeyPMNWDYOBTAOFGG-UHFFFAOYSA-N
XLogP3.17
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[2-[2-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid (CID 18717812) is 3-[4-[2-[2-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[2-[2-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[2-[2-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid is CCc1nc(C(F)(F)F)cc(=O)n1CCOc1ccc(CC(C)C(=O)O)cc1.
What is the InChIKey of 3-[4-[2-[2-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid?
The InChIKey is PMNWDYOBTAOFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O4/c1-3-16-23-15(19(20,21)22)11-17(25)24(16)8-9-28-14-6-4-13(5-7-14)10-12(2)18(26)27/h4-7,11-12H,3,8-10H2,1-2H3,(H,26,27).
What are the key properties of 3-[4-[2-[2-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid?
3-[4-[2-[2-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid has a molecular weight of 398.38 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[2-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 18717812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).