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

• ChemBase ID: 14864
• Molecular Formular: C6H7N3O2
• Molecular Mass: 153.13868
• Monoisotopic Mass: 153.05382648
• SMILES: c1(c(nc(nc1)N)C)C(=O)O
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)O
• InChI: InChI=1S/C6H7N3O2/c1-3-4(5(10)11)2-8-6(7)9-3/h2H,1H3,(H,10,11)(H2,7,8,9)
• InChIKey: DUWNUQBBVGEJPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methylpyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-amino-4-methylpyrimidine-5-carboxylic acid
• Synonyms: 2-amino-4-methyl-5-pyrimidinecarboxylic acid; 5-Carboxy-4-methylpyrimidin-2-amine; 2-Amino-4-methylpyrimidine-5-carboxylic acid 95%; 2-amino-4-methylpyrimidine-5-carboxylic acid; 2-Amino-4-methyl-pyrimidine-5-carboxylic acid

Database IDs

• CAS Number: 769-51-7
• MDL Number: MFCD05237187
• PubChem SID: 160978171
• PubChem CID: 3156772

CALCULATED PROPERTIES

• Acid pKa: 3.998079
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0794463
• LogD (pH = 7.4): -3.6012473
• Log P: -0.7434117
• Molar Refractivity: 39.2164 cm^3
• Polarizability: 13.88397 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds