4-amino-2-methylpyrimidine-5-carboxylic acid

• ChemBase ID: 239627
• Molecular Formular: C6H7N3O2
• Molecular Mass: 153.13868
• Monoisotopic Mass: 153.05382648
• SMILES: c1(c(nc(nc1)C)N)C(=O)O
• Canonical SMILES: Cc1ncc(c(n1)N)C(=O)O
• InChI: InChI=1S/C6H7N3O2/c1-3-8-2-4(6(10)11)5(7)9-3/h2H,1H3,(H,10,11)(H2,7,8,9)
• InChIKey: BAHPFHNUYPSRBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-methylpyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-amino-2-methylpyrimidine-5-carboxylic acid
• Synonyms: 4-amino-2-methylpyrimidine-5-carboxylic acid

Database IDs

• MDL Number: MFCD00186151
• PubChem SID: 164295537
• PubChem CID: 345536

CALCULATED PROPERTIES

• Acid pKa: 2.7930555
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2246349
• LogD (pH = 7.4): -2.038873
• Log P: -1.2008779
• Molar Refractivity: 39.6168 cm^3
• Polarizability: 13.882291 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.626

Product Information

• Purity: 95%