1-(4-amino-6-methylpyrimidin-2-yl)piperidin-4-ol

• ChemBase ID: 114566
• Molecular Formular: C10H16N4O
• Molecular Mass: 208.26024
• Monoisotopic Mass: 208.13241115
• SMILES: c1(nc(cc(n1)C)N)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc(C)cc(n1)N
• InChI: InChI=1S/C10H16N4O/c1-7-6-9(11)13-10(12-7)14-4-2-8(15)3-5-14/h6,8,15H,2-5H2,1H3,(H2,11,12,13)
• InChIKey: OASNBXHGZRZTBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-6-methylpyrimidin-2-yl)piperidin-4-ol
• IUPAC Traditional name: 1-(4-amino-6-methylpyrimidin-2-yl)piperidin-4-ol
• Synonyms: 1-(4-amino-6-methylpyrimidin-2-yl)piperidin-4-ol

Database IDs

• MDL Number: MFCD21091698
• PubChem SID: 162101268
• PubChem CID: 56724725

CALCULATED PROPERTIES

• Acid pKa: 15.177564
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7556083
• LogD (pH = 7.4): -0.54036224
• Log P: 0.051526673
• Molar Refractivity: 60.4266 cm^3
• Polarizability: 21.696913 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.2

Product Information

• Purity: 95+%