2-[(propan-2-yl)amino]pyrimidine-5-carboxylic acid

• ChemBase ID: 307944
• Molecular Formular: C8H11N3O2
• Molecular Mass: 181.19184
• Monoisotopic Mass: 181.08512661
• SMILES: c1(ncc(C(=O)O)cn1)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)O)C
• InChI: InChI=1S/C8H11N3O2/c1-5(2)11-8-9-3-6(4-10-8)7(12)13/h3-5H,1-2H3,(H,12,13)(H,9,10,11)
• InChIKey: KHKCJJIQFAWEGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(propan-2-yl)amino]pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-(isopropylamino)pyrimidine-5-carboxylic acid
• Synonyms: 2-(isopropylamino)pyrimidine-5-carboxylic acid

Database IDs

• CAS Number: 148741-64-4
• MDL Number: MFCD09864452

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.96697176
• LogD (pH = 7.4): -2.5777383
• Log P: 0.6322655
• Molar Refractivity: 49.2857 cm^3
• Polarizability: 17.596096 Å^3
• Polar Surface Area: 75.11 Å^2