2-(benzylamino)-6-methylpyrimidin-4-ol

• ChemBase ID: 113387
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: n1c(nc(cc1O)C)NCc1ccccc1
• Canonical SMILES: Cc1nc(NCc2ccccc2)nc(c1)O
• InChI: InChI=1S/C12H13N3O/c1-9-7-11(16)15-12(14-9)13-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H2,13,14,15,16)
• InChIKey: FZSLPJLMECZUHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylamino)-6-methylpyrimidin-4-ol
• IUPAC Traditional name: 2-(benzylamino)-6-methylpyrimidin-4-ol
• Synonyms: 2-(benzylamino)-6-methylpyrimidin-4-ol

Database IDs

• MDL Number: MFCD00224551
• PubChem SID: 162098383
• PubChem CID: 717882

CALCULATED PROPERTIES

• Acid pKa: 12.442011
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3476605
• LogD (pH = 7.4): 2.3480265
• Log P: 2.348035
• Molar Refractivity: 64.3606 cm^3
• Polarizability: 23.479406 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.725

Product Information

• Purity: 95+%