5-{[4-(morpholin-4-yl)phenyl]sulfanyl}quinazoline-2,4-diamine

• ChemBase ID: 1768
• Molecular Formular: C18H19N5OS
• Molecular Mass: 353.44136
• Monoisotopic Mass: 353.13103125
• SMILES: c1(nc(nc2c1c(ccc2)Sc1ccc(cc1)N1CCOCC1)N)N
• Canonical SMILES: Nc1nc(N)c2c(n1)cccc2Sc1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C18H19N5OS/c19-17-16-14(21-18(20)22-17)2-1-3-15(16)25-13-6-4-12(5-7-13)23-8-10-24-11-9-23/h1-7H,8-11H2,(H4,19,20,21,22)
• InChIKey: CZLWCJRHDBTCGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(morpholin-4-yl)phenyl]sulfanyl}quinazoline-2,4-diamine
• IUPAC Traditional name: 5-{[4-(morpholin-4-yl)phenyl]sulfanyl}quinazoline-2,4-diamine
• Synonyms: 5-(4-Morpholin-4-Yl-Phenylsulfanyl)-2,4-Quinazolinediamine

Database IDs

• PubChem SID: 46507893; 160965224
• PubChem CID: 3534

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.669641
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.062751
• LogD (pH = 7.4): 3.056735
• Log P: 3.118747
• Molar Refractivity: 104.648 cm^3
• Polarizability: 39.42136 Å^3
• Polar Surface Area: 90.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.21
• LOG S: -3.72
• Solubility (Water): 6.75e-02 g/l

DETAILS

DrugBank - DB02001

Drug information: experimental