2-(4-benzylpiperidin-1-yl)-N,6-dimethylpyrimidin-4-amine

• ChemBase ID: 114596
• Molecular Formular: C18H24N4
• Molecular Mass: 296.40996
• Monoisotopic Mass: 296.20009679
• SMILES: c1(nc(cc(n1)C)NC)N1CCC(Cc2ccccc2)CC1
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C18H24N4/c1-14-12-17(19-2)21-18(20-14)22-10-8-16(9-11-22)13-15-6-4-3-5-7-15/h3-7,12,16H,8-11,13H2,1-2H3,(H,19,20,21)
• InChIKey: QJYGIRPYPPZXNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzylpiperidin-1-yl)-N,6-dimethylpyrimidin-4-amine
• IUPAC Traditional name: 2-(4-benzylpiperidin-1-yl)-N,6-dimethylpyrimidin-4-amine
• Synonyms: 2-(4-benzylpiperidin-1-yl)-N,6-dimethylpyrimidin-4-amine

Database IDs

• MDL Number: MFCD21091723
• PubChem SID: 162099469
• PubChem CID: 56724750

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9683559
• LogD (pH = 7.4): 3.2206287
• Log P: 3.750929
• Molar Refractivity: 93.5823 cm^3
• Polarizability: 34.266273 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.855

Product Information

• Purity: 95+%