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

• ChemBase ID: 36401
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: c1(N2CCN(C(=O)CN(CC(=O)O)c3ccccc3)CC2)ncccn1
• Canonical SMILES: OC(=O)CN(c1ccccc1)CC(=O)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H21N5O3/c24-16(13-23(14-17(25)26)15-5-2-1-3-6-15)21-9-11-22(12-10-21)18-19-7-4-8-20-18/h1-8H,9-14H2,(H,25,26)
• InChIKey: KGDFXDVEVNIFPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027692
• PubChem SID: 160999708
• PubChem CID: 25220076

CALCULATED PROPERTIES

• Acid pKa: 4.1895866
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.22576065
• LogD (pH = 7.4): -1.9146336
• Log P: 0.85375893
• Molar Refractivity: 97.4303 cm^3
• Polarizability: 36.18207 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false