2-(dimethylamino)-6-methylpyrimidine-4-carboxylic acid

• ChemBase ID: 240092
• Molecular Formular: C8H11N3O2
• Molecular Mass: 181.19184
• Monoisotopic Mass: 181.08512661
• SMILES: c1(nc(C(=O)O)cc(n1)C)N(C)C
• Canonical SMILES: Cc1nc(nc(c1)C(=O)O)N(C)C
• InChI: InChI=1S/C8H11N3O2/c1-5-4-6(7(12)13)10-8(9-5)11(2)3/h4H,1-3H3,(H,12,13)
• InChIKey: FQUBTCRHHXVCTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-6-methylpyrimidine-4-carboxylic acid
• IUPAC Traditional name: 2-(dimethylamino)-6-methylpyrimidine-4-carboxylic acid
• Synonyms: 2-(dimethylamino)-6-methylpyrimidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD10032942
• PubChem SID: 164296002
• PubChem CID: 28799698

CALCULATED PROPERTIES

• Acid pKa: 1.5801194
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.30067942
• LogD (pH = 7.4): -1.9798512
• Log P: 1.0113688
• Molar Refractivity: 48.5726 cm^3
• Polarizability: 17.528276 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.498

Product Information

• Purity: 95%