2-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-amine

• ChemBase ID: 114555
• Molecular Formular: C15H18FN5
• Molecular Mass: 287.3353232
• Monoisotopic Mass: 287.15462382
• SMILES: c1(nc(cc(n1)C)N)N1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: Cc1cc(N)nc(n1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C15H18FN5/c1-11-10-14(17)19-15(18-11)21-8-6-20(7-9-21)13-5-3-2-4-12(13)16/h2-5,10H,6-9H2,1H3,(H2,17,18,19)
• InChIKey: KOMOITQEEWZPEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-amine
• IUPAC Traditional name: 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-amine
• Synonyms: 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-amine

Database IDs

• MDL Number: MFCD21091690
• PubChem SID: 162099733
• PubChem CID: 56724717

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8138032
• LogD (pH = 7.4): 2.040093
• Log P: 2.6144087
• Molar Refractivity: 83.4673 cm^3
• Polarizability: 29.624847 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.171

Product Information

• Purity: 95+%