4-methyl-2-(pyrrolidin-1-yl)pyrimidine-5-carboxylic acid

• ChemBase ID: 61203
• Molecular Formular: C10H13N3O2
• Molecular Mass: 207.22912
• Monoisotopic Mass: 207.10077667
• SMILES: C1CN(CC1)c1ncc(c(n1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(nc1C)N1CCCC1
• InChI: InChI=1S/C10H13N3O2/c1-7-8(9(14)15)6-11-10(12-7)13-4-2-3-5-13/h6H,2-5H2,1H3,(H,14,15)
• InChIKey: CHWCHEHLZAWFMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(pyrrolidin-1-yl)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-2-(pyrrolidin-1-yl)pyrimidine-5-carboxylic acid
• Synonyms: 4-Methyl-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid

Database IDs

• MDL Number: MFCD09880937
• PubChem SID: 162026944
• PubChem CID: 20855179

CALCULATED PROPERTIES

• Acid pKa: 3.8587732
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7404765
• LogD (pH = 7.4): -2.2616303
• Log P: 0.769284
• Molar Refractivity: 56.4856 cm^3
• Polarizability: 20.465189 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false