ethyl 2-hydroxy-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylate

• ChemBase ID: 111916
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: CCOC(=O)C1=C(C)NC(=NC1c1ccccc1)O
• Canonical SMILES: CCOC(=O)C1=C(C)NC(=NC1c1ccccc1)O
• InChI: InChI=1S/C14H16N2O3/c1-3-19-13(17)11-9(2)15-14(18)16-12(11)10-7-5-4-6-8-10/h4-8,12H,3H2,1-2H3,(H2,15,16,18)
• InChIKey: URMNHHAUVFEMIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-hydroxy-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 2-hydroxy-4-methyl-6-phenyl-3,6-dihydropyrimidine-5-carboxylate
• Synonyms: ETHYL-2-HYDROXY-4-METHYL-6-PHENYL-3-6-DIHYDRO PYRIMIDINE-5-CARBOXYLATE

Database IDs

• PubChem SID: 162106710
• PubChem CID: 220272

CALCULATED PROPERTIES

• Acid pKa: 8.7220955
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1592355
• LogD (pH = 7.4): 2.1506114
• Log P: 2.1710064
• Molar Refractivity: 71.9556 cm^3
• Polarizability: 27.34352 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05221702

MP Biomedicals Rare Chemical collection