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

• ChemBase ID: 62691
• Molecular Formular: C13H19N3O4S
• Molecular Mass: 313.37266
• Monoisotopic Mass: 313.1096271
• SMILES: S(=O)(=O)(N1C(c2nc(nc(c2)CCC(=O)O)C)CCC1)C
• Canonical SMILES: OC(=O)CCc1nc(C)nc(c1)C1CCCN1S(=O)(=O)C
• InChI: InChI=1S/C13H19N3O4S/c1-9-14-10(5-6-13(17)18)8-11(15-9)12-4-3-7-16(12)21(2,19)20/h8,12H,3-7H2,1-2H3,(H,17,18)
• InChIKey: DSXYSOHYKDPIOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18381624
• PubChem SID: 162028430
• PubChem CID: 66509986

CALCULATED PROPERTIES

• Acid pKa: 3.4979384
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8762081
• LogD (pH = 7.4): -3.2879257
• Log P: -0.019574013
• Molar Refractivity: 76.0105 cm^3
• Polarizability: 30.247442 Å^3
• Polar Surface Area: 100.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false