3-[6-(1-acetylpyrrolidin-2-yl)-2-methylpyrimidin-4-yl]propanoic acid

• ChemBase ID: 63039
• Molecular Formular: C14H19N3O3
• Molecular Mass: 277.31896
• Monoisotopic Mass: 277.14264148
• SMILES: N1(C(c2nc(nc(c2)CCC(=O)O)C)CCC1)C(=O)C
• Canonical SMILES: OC(=O)CCc1nc(C)nc(c1)C1CCCN1C(=O)C
• InChI: InChI=1S/C14H19N3O3/c1-9-15-11(5-6-14(19)20)8-12(16-9)13-4-3-7-17(13)10(2)18/h8,13H,3-7H2,1-2H3,(H,19,20)
• InChIKey: LNYAUMQJMNPXPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[6-(1-acetylpyrrolidin-2-yl)-2-methylpyrimidin-4-yl]propanoic acid
• IUPAC Traditional name: 3-[6-(1-acetylpyrrolidin-2-yl)-2-methylpyrimidin-4-yl]propanoic acid
• Synonyms: 3-[6-(1-Acetyl-pyrrolidin-2-yl)-2-methyl-pyrimidin-4-yl]-propionic acid

Database IDs

• MDL Number: MFCD18381625
• PubChem SID: 162028778
• PubChem CID: 66509803

CALCULATED PROPERTIES

• Acid pKa: 3.8035161
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2018855
• LogD (pH = 7.4): -2.790344
• Log P: 0.5071578
• Molar Refractivity: 72.4095 cm^3
• Polarizability: 27.92154 Å^3
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false