5-(phenylsulfanyl)quinazoline-2,4-diamine

• ChemBase ID: 3782
• Molecular Formular: C14H12N4S
• Molecular Mass: 268.33688
• Monoisotopic Mass: 268.0782674
• SMILES: c12c(c(nc(n1)N)N)c(ccc2)Sc1ccccc1
• Canonical SMILES: Nc1nc(N)c2c(n1)cccc2Sc1ccccc1
• InChI: InChI=1S/C14H12N4S/c15-13-12-10(17-14(16)18-13)7-4-8-11(12)19-9-5-2-1-3-6-9/h1-8H,(H4,15,16,17,18)
• InChIKey: BUFDQCGCADQQQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(phenylsulfanyl)quinazoline-2,4-diamine
• IUPAC Traditional name: 5-(phenylsulfanyl)quinazoline-2,4-diamine
• Synonyms: 5-Phenylsulfanyl-2,4-Quinazolinediamine

Database IDs

• PubChem SID: 46506958; 160967219
• PubChem CID: 446244

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.1686397
• Log P: 3.2292037
• Molar Refractivity: 81.1449 cm^3
• Polarizability: 30.983952 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 16.669382
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1817665

ALOGPS 2.1

• Log P: 2.74
• LOG S: -4.07
• Solubility (Water): 2.30e-02 g/l

DETAILS

DrugBank - DB04163

Drug information: experimental