ethyl 2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylpyrimidine-5-carboxylate

• ChemBase ID: 61057
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(nc(c(C(=O)OCC)cn1)C)N1CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: CCOC(=O)c1cnc(nc1C)N1CCN(CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C19H24N4O3/c1-4-26-18(24)17-13-20-19(21-14(17)2)23-11-9-22(10-12-23)15-5-7-16(25-3)8-6-15/h5-8,13H,4,9-12H2,1-3H3
• InChIKey: HGMWVKDMASLSEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylpyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylpyrimidine-5-carboxylate
• Synonyms: Ethyl 2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylpyrimidine-5-carboxylate

Database IDs

• MDL Number: MFCD08131948
• PubChem SID: 162026798
• PubChem CID: 16426437

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.9026864
• LogD (pH = 7.4): 2.9087117
• Log P: 2.908789
• Molar Refractivity: 101.4741 cm^3
• Polarizability: 37.613434 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false