methyl 2-[(4,6-dimethylpyrimidin-2-yl)oxy]-3-(2H3)methoxy-3,3-diphenylpropanoate

• ChemBase ID: 159765
• Molecular Formular: C23H24N2O4
• Molecular Mass: 392.44766
• Monoisotopic Mass: 392.17360726
• SMILES: c1(cc(nc(n1)OC(C(c1ccccc1)(c1ccccc1)OC)C(=O)OC)C)C
• Canonical SMILES: COC(=O)C(C(c1ccccc1)(c1ccccc1)OC)Oc1nc(C)cc(n1)C
• InChI: InChI=1S/C23H24N2O4/c1-16-15-17(2)25-22(24-16)29-20(21(26)27-3)23(28-4,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-15,20H,1-4H3
• InChIKey: RCOLWOXJIUGEGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(4,6-dimethylpyrimidin-2-yl)oxy]-3-(^2H₃)methoxy-3,3-diphenylpropanoate
• IUPAC Traditional name: methyl 2-[(4,6-dimethylpyrimidin-2-yl)oxy]-3-(^2H₃)methoxy-3,3-diphenylpropanoate
• Synonyms: α-[(4,6-Dimethyl-2-pyrimidinyl)oxy]-β-methoxy-β-phenyl-benzenepropanoic Acid-d3 Methyl Ester; rac Ambrisentan-d3 Methyl Ester

Database IDs

• PubChem SID: 162253900
• PubChem CID: 71313129

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.915719
• LogD (pH = 7.4): 3.916205
• Log P: 3.9162111
• Molar Refractivity: 108.943 cm^3
• Polarizability: 42.591877 Å^3
• Polar Surface Area: 70.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - A575867

Protected, labelled Ambrisentan.