2-amino-6-methylpyrimidine-4-carboxylic acid

• ChemBase ID: 31091
• Molecular Formular: C6H7N3O2
• Molecular Mass: 153.13868
• Monoisotopic Mass: 153.05382648
• SMILES: n1c(nc(cc1C(=O)O)C)N
• Canonical SMILES: Cc1nc(N)nc(c1)C(=O)O
• InChI: InChI=1S/C6H7N3O2/c1-3-2-4(5(10)11)9-6(7)8-3/h2H,1H3,(H,10,11)(H2,7,8,9)
• InChIKey: RBPODCKCNCOCMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-methylpyrimidine-4-carboxylic acid
• IUPAC Traditional name: 2-amino-6-methylpyrimidine-4-carboxylic acid
• Synonyms: 2-amino-6-methylpyrimidine-4-carboxylic acid; 2-Amino-6-methyl-pyrimidine-4-carboxylic acid

Database IDs

• CAS Number: 6630-66-6
• MDL Number: MFCD07643290
• PubChem SID: 160994398
• PubChem CID: 246646

CALCULATED PROPERTIES

• Acid pKa: 1.6514177
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2802052
• LogD (pH = 7.4): -2.910144
• Log P: -0.7139476
• Molar Refractivity: 38.8444 cm^3
• Polarizability: 13.8891945 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false