4-methyl-2-[(3-methylphenyl)amino]pyrimidine-5-carboxylic acid

• ChemBase ID: 61049
• Molecular Formular: C13H13N3O2
• Molecular Mass: 243.26122
• Monoisotopic Mass: 243.10077667
• SMILES: c1(c(nc(nc1)Nc1cc(ccc1)C)C)C(=O)O
• Canonical SMILES: Cc1cccc(c1)Nc1ncc(c(n1)C)C(=O)O
• InChI: InChI=1S/C13H13N3O2/c1-8-4-3-5-10(6-8)16-13-14-7-11(12(17)18)9(2)15-13/h3-7H,1-2H3,(H,17,18)(H,14,15,16)
• InChIKey: MNELOJHAFJOQMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-[(3-methylphenyl)amino]pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-2-[(3-methylphenyl)amino]pyrimidine-5-carboxylic acid
• Synonyms: 4-Methyl-2-[(3-methylphenyl)amino]pyrimidine-5-carboxylic acid

Database IDs

• MDL Number: MFCD09754801
• PubChem SID: 162026790
• PubChem CID: 16653177

CALCULATED PROPERTIES

• Acid pKa: 3.7343237
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.69117445
• LogD (pH = 7.4): -0.82645506
• Log P: 2.4708216
• Molar Refractivity: 68.0434 cm^3
• Polarizability: 25.14125 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false