2-amino-4,6-dimethylpyrimidine-5-carboxylic acid

• ChemBase ID: 238706
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: c1(c(nc(nc1C)N)C)C(=O)O
• Canonical SMILES: OC(=O)c1c(C)nc(nc1C)N
• InChI: InChI=1S/C7H9N3O2/c1-3-5(6(11)12)4(2)10-7(8)9-3/h1-2H3,(H,11,12)(H2,8,9,10)
• InChIKey: MWCIFNSXTVBSQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,6-dimethylpyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-amino-4,6-dimethylpyrimidine-5-carboxylic acid
• Synonyms: 2-amino-4,6-dimethylpyrimidine-5-carboxylic acid

Database IDs

• MDL Number: MFCD11847375
• PubChem SID: 164294616
• PubChem CID: 53416435

CALCULATED PROPERTIES

• Acid pKa: 2.203504
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2016816
• LogD (pH = 7.4): -3.4830801
• Log P: -1.8649396
• Molar Refractivity: 43.8079 cm^3
• Polarizability: 15.629334 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.295

Product Information

• Purity: 95%