2-amino-5-butyl-6-methylpyrimidin-4-ol

• ChemBase ID: 88291
• Molecular Formular: C9H15N3O
• Molecular Mass: 181.2349
• Monoisotopic Mass: 181.12151212
• SMILES: n1c(nc(c(c1C)CCCC)O)N
• Canonical SMILES: CCCCc1c(C)nc(nc1O)N
• InChI: InChI=1S/C9H15N3O/c1-3-4-5-7-6(2)11-9(10)12-8(7)13/h3-5H2,1-2H3,(H3,10,11,12,13)
• InChIKey: VYCNDBQWMCGZAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-butyl-6-methylpyrimidin-4-ol
• IUPAC Traditional name: 2-amino-5-butyl-6-methylpyrimidin-4-ol
• Synonyms: 2-amino-5-butyl-6-methyl-4-pyrimidinol; 2-Amino-5-(but-1-yl)-6-methylpyrimidin-4-ol; 2-Amino-5-(but-1-yl)-4-hydroxy-6-methylpyrimidine

Database IDs

• CAS Number: 4038-64-6
• MDL Number: MFCD00106903
• PubChem SID: 162075268
• PubChem CID: 99313

CALCULATED PROPERTIES

• Acid pKa: 13.496525
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.16869
• LogD (pH = 7.4): 2.16898
• Log P: 2.1689854
• Molar Refractivity: 53.0988 cm^3
• Polarizability: 19.345627 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant