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

• ChemBase ID: 60974
• Molecular Formular: C18H21FN4O2
• Molecular Mass: 344.3833432
• Monoisotopic Mass: 344.16485415
• SMILES: c1(nc(c(C(=O)OCC)cn1)C)N1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: CCOC(=O)c1cnc(nc1C)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C18H21FN4O2/c1-3-25-17(24)16-12-20-18(21-13(16)2)23-10-8-22(9-11-23)15-6-4-14(19)5-7-15/h4-7,12H,3,8-11H2,1-2H3
• InChIKey: JKXLELWPQXSAGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103581
• PubChem SID: 162026715
• PubChem CID: 56760860

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2083654
• LogD (pH = 7.4): 3.2091522
• Log P: 3.2091622
• Molar Refractivity: 95.2273 cm^3
• Polarizability: 34.78388 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