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

• ChemBase ID: 114557
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: c1(nc(cc(n1)C)N)N1CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)c1nc(C)cc(n1)N
• InChI: InChI=1S/C16H21N5O/c1-12-11-15(17)19-16(18-12)21-9-7-20(8-10-21)13-3-5-14(22-2)6-4-13/h3-6,11H,7-10H2,1-2H3,(H2,17,18,19)
• InChIKey: WWRSSRARYYRUCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091692
• PubChem SID: 162100621
• PubChem CID: 56724719

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5083144
• LogD (pH = 7.4): 1.7396501
• Log P: 2.3140357
• Molar Refractivity: 89.7141 cm^3
• Polarizability: 32.467167 Å^3
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.976

Product Information

• Purity: 95+%