2-(dimethylamino)-4-methylpyrimidine-5-carboxylic acid

• ChemBase ID: 17905
• Molecular Formular: C8H11N3O2
• Molecular Mass: 181.19184
• Monoisotopic Mass: 181.08512661
• SMILES: c1(nc(c(cn1)C(=O)O)C)N(C)C
• Canonical SMILES: CN(c1ncc(c(n1)C)C(=O)O)C
• InChI: InChI=1S/C8H11N3O2/c1-5-6(7(12)13)4-9-8(10-5)11(2)3/h4H,1-3H3,(H,12,13)
• InChIKey: VPJJRVRVZCLDGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-4-methylpyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-(dimethylamino)-4-methylpyrimidine-5-carboxylic acid
• Synonyms: 2-Dimethylamino-4-methyl-pyrimidine-5-carboxylic acid; 2-(dimethylamino)-4-methyl-5-pyrimidinecarboxylic acid

Database IDs

• CAS Number: 180283-68-5
• MDL Number: MFCD02942406
• PubChem SID: 160981212
• PubChem CID: 826981

CALCULATED PROPERTIES

• Acid pKa: 3.8785088
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1452792
• LogD (pH = 7.4): -2.6668155
• Log P: 0.33878583
• Molar Refractivity: 48.9446 cm^3
• Polarizability: 17.522945 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false