4,6-dimethoxy-2-[phenyl(piperazin-1-yl)methyl]pyrimidine

• ChemBase ID: 10208
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: c1c(nc(nc1OC)C(c1ccccc1)N1CCNCC1)OC
• Canonical SMILES: COc1cc(OC)nc(n1)C(c1ccccc1)N1CCNCC1
• InChI: InChI=1S/C17H22N4O2/c1-22-14-12-15(23-2)20-17(19-14)16(13-6-4-3-5-7-13)21-10-8-18-9-11-21/h3-7,12,16,18H,8-11H2,1-2H3
• InChIKey: BGJADJLMAYMTRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethoxy-2-[phenyl(piperazin-1-yl)methyl]pyrimidine
• IUPAC Traditional name: 4,6-dimethoxy-2-[phenyl(piperazin-1-yl)methyl]pyrimidine
• Synonyms: 1-[alpha-(4,6-Dimethoxypyrimidin-2-yl)benzyl]piperazine; 1-[α-(4,6-Dimethoxypyrimidin-2-yl)benzyl]-piperazine

Database IDs

• CAS Number: 30388-44-4
• MDL Number: MFCD01765673
• PubChem SID: 160973515
• PubChem CID: 2736216

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5806773
• LogD (pH = 7.4): 0.8200638
• Log P: 2.625607
• Molar Refractivity: 89.4424 cm^3
• Polarizability: 34.698006 Å^3
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-102°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false