N,6-dimethyl-2-(4-phenylpiperazin-1-yl)pyrimidin-4-amine

• ChemBase ID: 114586
• Molecular Formular: C16H21N5
• Molecular Mass: 283.37144
• Monoisotopic Mass: 283.1796957
• SMILES: c1(nc(cc(n1)C)NC)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C16H21N5/c1-13-12-15(17-2)19-16(18-13)21-10-8-20(9-11-21)14-6-4-3-5-7-14/h3-7,12H,8-11H2,1-2H3,(H,17,18,19)
• InChIKey: FFLPCWWFTGBEEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,6-dimethyl-2-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
• IUPAC Traditional name: N,6-dimethyl-2-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
• Synonyms: N,6-dimethyl-2-(4-phenylpiperazin-1-yl)pyrimidin-4-amine

Database IDs

• MDL Number: MFCD21091716
• PubChem SID: 162099565
• PubChem CID: 56724743

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9975153
• LogD (pH = 7.4): 2.260966
• Log P: 2.773411
• Molar Refractivity: 88.7443 cm^3
• Polarizability: 31.79057 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.339

Product Information

• Purity: 95+%