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

• ChemBase ID: 61072
• Molecular Formular: C13H13N3O2
• Molecular Mass: 243.26122
• Monoisotopic Mass: 243.10077667
• SMILES: c1(c(nc(nc1)NCc1ccccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(nc1C)NCc1ccccc1
• InChI: InChI=1S/C13H13N3O2/c1-9-11(12(17)18)8-15-13(16-9)14-7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3,(H,17,18)(H,14,15,16)
• InChIKey: ABLBDYTXAHBWRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylamino)-4-methylpyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-(benzylamino)-4-methylpyrimidine-5-carboxylic acid
• Synonyms: 2-(Benzylamino)-4-methylpyrimidine-5-carboxylic acid

Database IDs

• MDL Number: MFCD09439072
• PubChem SID: 162026813
• PubChem CID: 16653152

CALCULATED PROPERTIES

• Acid pKa: 3.9023085
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.05582905
• LogD (pH = 7.4): -1.5772673
• Log P: 1.3975506
• Molar Refractivity: 69.3224 cm^3
• Polarizability: 25.216896 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false