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

• ChemBase ID: 114587
• Molecular Formular: C17H23N5
• Molecular Mass: 297.39802
• Monoisotopic Mass: 297.19534576
• SMILES: c1(nc(cc(n1)C)NC)N1CCN(Cc2ccccc2)CC1
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C17H23N5/c1-14-12-16(18-2)20-17(19-14)22-10-8-21(9-11-22)13-15-6-4-3-5-7-15/h3-7,12H,8-11,13H2,1-2H3,(H,18,19,20)
• InChIKey: BAMIHPZAFQAOCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091717
• PubChem SID: 162099546
• PubChem CID: 56724744

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.73031837
• LogD (pH = 7.4): 2.0867152
• Log P: 2.6067638
• Molar Refractivity: 92.8584 cm^3
• Polarizability: 34.02145 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.473

Product Information

• Purity: 95+%