quinazoline-4,6-diamine

• ChemBase ID: 166670
• Molecular Formular: C8H8N4
• Molecular Mass: 160.17592
• Monoisotopic Mass: 160.07489628
• SMILES: c12c(c(ncn1)N)cc(cc2)N
• Canonical SMILES: Nc1ccc2c(c1)c(N)ncn2
• InChI: InChI=1S/C8H8N4/c9-5-1-2-7-6(3-5)8(10)12-4-11-7/h1-4H,9H2,(H2,10,11,12)
• InChIKey: RNWDENXDCQXZLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinazoline-4,6-diamine
• IUPAC Traditional name: quinazoline-4,6-diamine
• Synonyms: 4,6-Quinazolinediamine; 4,6-Diaminoquinazoline

Database IDs

• CAS Number: 159382-23-7
• PubChem SID: 162260803
• PubChem CID: 4226615

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.070626505
• LogD (pH = 7.4): 0.35641137
• Log P: 0.36166817
• Molar Refractivity: 48.5148 cm^3
• Polarizability: 18.329865 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D416755

4,6-Diaminoquinazoline is used in the preparation of potential nociceptin receptor (NOP) antagonists. 4,6-Diaminoquinazoline is a predicted metabolite of 6-Amino-4-(4-phenoxyphenylethylamino)quinazoline (A621350).

REFERENCES

• Sestili, I. et al.: Eur. J. Med. Chem., 39, 1047 (2004)