ethyl 4-methyl-2-(4-phenylpiperazin-1-yl)pyrimidine-5-carboxylate

• ChemBase ID: 60973
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(nc(c(C(=O)OCC)cn1)C)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCOC(=O)c1cnc(nc1C)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C18H22N4O2/c1-3-24-17(23)16-13-19-18(20-14(16)2)22-11-9-21(10-12-22)15-7-5-4-6-8-15/h4-8,13H,3,9-12H2,1-2H3
• InChIKey: VIHNMZBOTFBRSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-methyl-2-(4-phenylpiperazin-1-yl)pyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-methyl-2-(4-phenylpiperazin-1-yl)pyrimidine-5-carboxylate
• Synonyms: Ethyl 4-methyl-2-(4-phenylpiperazin-1-yl)-pyrimidine-5-carboxylate

Database IDs

• MDL Number: MFCD08131946
• PubChem SID: 162026714
• PubChem CID: 16488260

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0645351
• LogD (pH = 7.4): 3.0664358
• Log P: 3.0664601
• Molar Refractivity: 95.0109 cm^3
• Polarizability: 35.084827 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false