5,6-dimethyl-2-(pyridin-4-yl)pyrimidin-4-ol

• ChemBase ID: 76329
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: n1c(c(c(nc1c1ccncc1)C)C)O
• Canonical SMILES: Cc1nc(nc(c1C)O)c1ccncc1
• InChI: InChI=1S/C11H11N3O/c1-7-8(2)13-10(14-11(7)15)9-3-5-12-6-4-9/h3-6H,1-2H3,(H,13,14,15)
• InChIKey: PPZAKRZBCPGCMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-2-(pyridin-4-yl)pyrimidin-4-ol
• IUPAC Traditional name: 5,6-dimethyl-2-(pyridin-4-yl)pyrimidin-4-ol
• Synonyms: 5,6-Dimethyl-4-hydroxy-2-(pyridin-4-yl)pyrimidine; 5,6-dimethyl-2-(pyridin-4-yl)pyrimidin-4-ol

Database IDs

• MDL Number: MFCD00269288
• PubChem SID: 162041235
• PubChem CID: 2737450

CALCULATED PROPERTIES

• Acid pKa: 13.041405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.209092
• LogD (pH = 7.4): 2.21172
• Log P: 2.2117546
• Molar Refractivity: 67.9036 cm^3
• Polarizability: 22.050816 Å^3
• Polar Surface Area: 58.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256 - 258°C
• Hydrophobicity(logP): 0.839

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%