1-N-(4,6-dimethylpyrimidin-2-yl)benzene-1,4-diamine

• ChemBase ID: 10229
• Molecular Formular: C12H14N4
• Molecular Mass: 214.26636
• Monoisotopic Mass: 214.12184647
• SMILES: c1c(nc(nc1C)Nc1ccc(cc1)N)C
• Canonical SMILES: Nc1ccc(cc1)Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C12H14N4/c1-8-7-9(2)15-12(14-8)16-11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)
• InChIKey: SFVBOQCTJBQABR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-(4,6-dimethylpyrimidin-2-yl)benzene-1,4-diamine
• IUPAC Traditional name: 1-N-(4,6-dimethylpyrimidin-2-yl)benzene-1,4-diamine
• Synonyms: 2-[N-(4-Aminophenyl)amino]-4,6-dimethylpyrimidine; N-(4-Aminophenyl)-4,6-dimethyl-2-pyrimidinamine

Database IDs

• CAS Number: 81261-93-0
• MDL Number: MFCD00202977
• PubChem SID: 160973536
• PubChem CID: 735909

CALCULATED PROPERTIES

• Acid pKa: 15.110527
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5112134
• LogD (pH = 7.4): 1.6010001
• Log P: 1.6022617
• Molar Refractivity: 65.0379 cm^3
• Polarizability: 23.935383 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-135°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false