2-[(4-methoxyphenyl)({2-oxo-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl})amino]acetic acid

• ChemBase ID: 36367
• Molecular Formular: C19H23N5O4
• Molecular Mass: 385.41702
• Monoisotopic Mass: 385.17500424
• SMILES: c1(N2CCN(C(=O)CN(CC(=O)O)c3ccc(cc3)OC)CC2)ncccn1
• Canonical SMILES: COc1ccc(cc1)N(CC(=O)O)CC(=O)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H23N5O4/c1-28-16-5-3-15(4-6-16)24(14-18(26)27)13-17(25)22-9-11-23(12-10-22)19-20-7-2-8-21-19/h2-8H,9-14H2,1H3,(H,26,27)
• InChIKey: FKWLMLUFBLLNND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)({2-oxo-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl})amino]acetic acid
• IUPAC Traditional name: [(4-methoxyphenyl)({2-oxo-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl})amino]acetic acid
• Synonyms: {(4-Methoxyphenyl)[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]amino}acetic acid

Database IDs

• MDL Number: MFCD12027656
• PubChem SID: 160999674
• PubChem CID: 25220040

CALCULATED PROPERTIES

• Acid pKa: 4.0275903
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.5676315
• LogD (pH = 7.4): -2.1851733
• Log P: 0.60190177
• Molar Refractivity: 103.8935 cm^3
• Polarizability: 38.72377 Å^3
• Polar Surface Area: 99.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false