6-methyl-2-phenyl-5-(prop-2-en-1-yl)pyrimidin-4-ol

• ChemBase ID: 795948
• Molecular Formular: C14H14N2O
• Molecular Mass: 226.27376
• Monoisotopic Mass: 226.11061308
• SMILES: c1(c(nc(nc1C)c1ccccc1)O)CC=C
• Canonical SMILES: C=CCc1c(C)nc(nc1O)c1ccccc1
• InChI: InChI=1S/C14H14N2O/c1-3-7-12-10(2)15-13(16-14(12)17)11-8-5-4-6-9-11/h3-6,8-9H,1,7H2,2H3,(H,15,16,17)
• InChIKey: YFZLXQQUPPACGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-phenyl-5-(prop-2-en-1-yl)pyrimidin-4-ol
• IUPAC Traditional name: 6-methyl-2-phenyl-5-(prop-2-en-1-yl)pyrimidin-4-ol
• Synonyms: 5-allyl-6-methyl-2-phenylpyrimidin-4-ol

Database IDs

• CAS Number: 255869-27-3

CALCULATED PROPERTIES

• Acid pKa: 11.929804
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.027894
• LogD (pH = 7.4): 4.027902
• Log P: 4.027915
• Molar Refractivity: 79.3066 cm^3
• Polarizability: 26.490002 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%