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

• ChemBase ID: 291195
• Molecular Formular: C23H24N2O4
• Molecular Mass: 392.44766
• Monoisotopic Mass: 392.17360726
• SMILES: O=C(OC)[C@@H](Oc1nc(C)cc(C)n1)C(c1ccccc1)(OC)c1ccccc1
• Canonical SMILES: COC(=O)[C@H](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/t20-/m1/s1
• InChIKey: RCOLWOXJIUGEGI-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[(4,6-dimethylpyrimidin-2-yl)oxy]-3-methoxy-3,3-diphenylpropanoate
• IUPAC Traditional name: methyl (2S)-2-[(4,6-dimethylpyrimidin-2-yl)oxy]-3-methoxy-3,3-diphenylpropanoate
• Synonyms: (S)-Methyl 2-((4,6-dimethylpyrimidin-2-yl)oxy)-3-methoxy-3,3-diphenylpropanoate

Database IDs

• CAS Number: 1106685-61-3
• MDL Number: MFCD16620532
• PubChem SID: 180676726
• PubChem CID: 46244104

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: 42.591854 Å^3
• Polar Surface Area: 70.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%