5-chlorylquinazoline-2,4,6-triamine

• ChemBase ID: 1696
• Molecular Formular: C8H8ClN5O2
• Molecular Mass: 241.63442
• Monoisotopic Mass: 241.0366522
• SMILES: c1(nc(nc2c1c(c(cc2)N)[Cl](=O)=O)N)N
• Canonical SMILES: Nc1nc(N)c2c(n1)ccc(c2[Cl](=O)=O)N
• InChI: InChI=1S/C8H8ClN5O2/c10-3-1-2-4-5(6(3)9(15)16)7(11)14-8(12)13-4/h1-2H,10H2,(H4,11,12,13,14)
• InChIKey: AOIWFGJNGXKHGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chlorylquinazoline-2,4,6-triamine
• IUPAC Traditional name: C8H8ClN5O2
• Synonyms: 5-Chloryl-2,4,6-Quinazolinetriamine

Database IDs

• PubChem SID: 46508232; 160965153
• PubChem CID: 4627204

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.162693
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.075379
• LogD (pH = 7.4): 1.1867131
• Log P: 1.1883411
• Molar Refractivity: 60.8518 cm^3
• Polarizability: 22.76947 Å^3
• Polar Surface Area: 137.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.3
• LOG S: -2.25
• Solubility (Water): 1.37e+00 g/l

DETAILS

DrugBank - DB01929

Drug information: experimental