N-(4,6-dimethylpyrimidin-2-yl)-5-nitro-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 179812
• Molecular Formular: C13H12N6O2
• Molecular Mass: 284.27338
• Monoisotopic Mass: 284.10217365
• SMILES: c1(nc2c([nH]1)ccc([N+](=O)[O-])c2)Nc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)Nc1nc2c([nH]1)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C13H12N6O2/c1-7-5-8(2)15-12(14-7)18-13-16-10-4-3-9(19(20)21)6-11(10)17-13/h3-6H,1-2H3,(H2,14,15,16,17,18)
• InChIKey: PRBHAYTUAONZLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4,6-dimethylpyrimidin-2-yl)-5-nitro-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: N-(4,6-dimethylpyrimidin-2-yl)-5-nitro-1H-1,3-benzodiazol-2-amine
• Synonyms: BS-2-84

Database IDs

• CAS Number: 124636-05-1
• PubChem SID: 164235722
• PubChem CID: 3139687

CALCULATED PROPERTIES

• Acid pKa: 10.404367
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.303219
• LogD (pH = 7.4): 2.3407912
• Log P: 2.34168
• Molar Refractivity: 76.046 cm^3
• Polarizability: 28.991877 Å^3
• Polar Surface Area: 112.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Application(s): Hypotensive