6-(methoxymethyl)-2-(3-methylphenyl)pyrimidin-4-ol

• ChemBase ID: 799543
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: c1c(nc(nc1COC)c1cc(ccc1)C)O
• Canonical SMILES: COCc1cc(O)nc(n1)c1cccc(c1)C
• InChI: InChI=1S/C13H14N2O2/c1-9-4-3-5-10(6-9)13-14-11(8-17-2)7-12(16)15-13/h3-7H,8H2,1-2H3,(H,14,15,16)
• InChIKey: BNTGJUGKEVLXKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methoxymethyl)-2-(3-methylphenyl)pyrimidin-4-ol
• IUPAC Traditional name: 6-(methoxymethyl)-2-(3-methylphenyl)pyrimidin-4-ol
• Synonyms: 6-(methoxymethyl)-2-m-tolylpyrimidin-4-ol

Database IDs

• CAS Number: 883032-71-1

CALCULATED PROPERTIES

• Acid pKa: 11.751419
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2159503
• LogD (pH = 7.4): 3.2159328
• Log P: 3.215952
• Molar Refractivity: 76.5139 cm^3
• Polarizability: 25.554115 Å^3
• Polar Surface Area: 55.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%