2-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-4-amine

• ChemBase ID: 114558
• Molecular Formular: C16H21N5
• Molecular Mass: 283.37144
• Monoisotopic Mass: 283.1796957
• SMILES: c1(nc(cc(n1)C)N)N1CCN(Cc2ccccc2)CC1
• Canonical SMILES: Cc1cc(N)nc(n1)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C16H21N5/c1-13-11-15(17)19-16(18-13)21-9-7-20(8-10-21)12-14-5-3-2-4-6-14/h2-6,11H,7-10,12H2,1H3,(H2,17,18,19)
• InChIKey: VLJFESVWIBKZDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091693
• PubChem SID: 162099599
• PubChem CID: 56724720

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0937886
• LogD (pH = 7.4): 1.7586471
• Log P: 2.3050597
• Molar Refractivity: 87.365 cm^3
• Polarizability: 32.178017 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.154

Product Information

• Purity: 95+%