2-methyl-5-(2-phenyldiazen-1-yl)pyrimidine-4,6-diamine

• ChemBase ID: 166792
• Molecular Formular: C11H12N6
• Molecular Mass: 228.25318
• Monoisotopic Mass: 228.11234441
• SMILES: n1c(nc(c(c1N)/N=N/c1ccccc1)N)C
• Canonical SMILES: Cc1nc(N)c(c(n1)N)/N=N/c1ccccc1
• InChI: InChI=1S/C11H12N6/c1-7-14-10(12)9(11(13)15-7)17-16-8-5-3-2-4-6-8/h2-6H,1H3,(H4,12,13,14,15)
• InChIKey: BEFUMGOCHNLNSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(2-phenyldiazen-1-yl)pyrimidine-4,6-diamine
• IUPAC Traditional name: 2-methyl-5-(2-phenyldiazen-1-yl)pyrimidine-4,6-diamine
• Synonyms: 2-Methyl-5-(2-phenyldiazenyl)-4,6-pyrimidinediamine; 2-Methyl-5-(phenylazo)-4,6-pyrimidinediamine; NSC 29565; 4,6-Diamino-5-benzeneazo-2-methylpyrimidine

Database IDs

• CAS Number: 5473-05-2
• PubChem SID: 162260925
• PubChem CID: 232274

CALCULATED PROPERTIES

• Acid pKa: 17.638338
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0804365
• LogD (pH = 7.4): 2.4649827
• Log P: 2.6404517
• Molar Refractivity: 71.6935 cm^3
• Polarizability: 23.824812 Å^3
• Polar Surface Area: 102.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Yellowish-Brown Solid
• Melting Point: 311°C dec.