4-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]oxybutanoic acid

C12H13F3N2O3 — CID 2059951

IUPAC4-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]oxybutanoic acid
SMILESO=C(O)CCCOc1nc(C2CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C12H13F3N2O3/c13-12(14,15)9-6-8(7-3-4-7)16-11(17-9)20-5-1-2-10(18)19/h6-7H,1-5H2,(H,18,19)
InChIKeyYMDDODRZTKVGCT-UHFFFAOYSA-N
MW290.24 g/mol
LogP2.62
Rot. Bonds6

About 4-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]oxybutanoic acid

4-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]oxybutanoic acid (PubChem CID 2059951) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is 4-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]oxybutanoic acid
PubChem CID2059951
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC Name4-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]oxybutanoic acid
SMILESO=C(O)CCCOc1nc(C2CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C12H13F3N2O3/c13-12(14,15)9-6-8(7-3-4-7)16-11(17-9)20-5-1-2-10(18)19/h6-7H,1-5H2,(H,18,19)
InChIKeyYMDDODRZTKVGCT-UHFFFAOYSA-N
XLogP2.62
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]oxybutanoic acid 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 4-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]oxybutanoic acid?
The IUPAC name of 4-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]oxybutanoic acid (CID 2059951) is 4-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]oxybutanoic acid.
What is the SMILES notation for 4-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]oxybutanoic acid?
The canonical SMILES for 4-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]oxybutanoic acid is O=C(O)CCCOc1nc(C2CC2)cc(C(F)(F)F)n1.
What is the InChIKey of 4-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]oxybutanoic acid?
The InChIKey is YMDDODRZTKVGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c13-12(14,15)9-6-8(7-3-4-7)16-11(17-9)20-5-1-2-10(18)19/h6-7H,1-5H2,(H,18,19).
What are the key properties of 4-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]oxybutanoic acid?
4-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]oxybutanoic acid has a molecular weight of 290.24 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]oxybutanoic acid is sourced from PubChem (CID 2059951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).