1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-4-ol

• ChemBase ID: 114595
• Molecular Formular: C11H18N4O
• Molecular Mass: 222.28682
• Monoisotopic Mass: 222.14806122
• SMILES: c1(nc(cc(n1)C)NC)N1CCC(CC1)O
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCC(CC1)O
• InChI: InChI=1S/C11H18N4O/c1-8-7-10(12-2)14-11(13-8)15-5-3-9(16)4-6-15/h7,9,16H,3-6H2,1-2H3,(H,12,13,14)
• InChIKey: LZRNJEYLUNGXID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-4-ol
• IUPAC Traditional name: 1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-4-ol
• Synonyms: 1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-4-ol

Database IDs

• MDL Number: MFCD21091722
• PubChem SID: 162099765
• PubChem CID: 56724749

CALCULATED PROPERTIES

• Acid pKa: 15.177564
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4288306
• LogD (pH = 7.4): -0.17590313
• Log P: 0.35323074
• Molar Refractivity: 65.92 cm^3
• Polarizability: 23.531363 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.119

Product Information

• Purity: 95+%