5-[(1S)-1-(3-chlorophenyl)ethoxy]quinazoline-2,4-diamine

• ChemBase ID: 5285
• Molecular Formular: C16H15ClN4O
• Molecular Mass: 314.7695
• Monoisotopic Mass: 314.0934388
• SMILES: c1([C@H](C)Oc2c3c(nc(nc3ccc2)N)N)cc(ccc1)Cl
• Canonical SMILES: Clc1cccc(c1)[C@@H](Oc1cccc2c1c(N)nc(n2)N)C
• InChI: InChI=1S/C16H15ClN4O/c1-9(10-4-2-5-11(17)8-10)22-13-7-3-6-12-14(13)15(18)21-16(19)20-12/h2-9H,1H3,(H4,18,19,20,21)/t9-/m0/s1
• InChIKey: IDHINEMSCUFEIP-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1S)-1-(3-chlorophenyl)ethoxy]quinazoline-2,4-diamine
• IUPAC Traditional name: 5-[(1S)-1-(3-chlorophenyl)ethoxy]quinazoline-2,4-diamine
• Synonyms: 5-[(1S)-1-(3-chlorophenyl)ethoxy]quinazoline-2,4-diamine

Database IDs

• PubChem SID: 160968714; 99444115
• PubChem CID: 24778299

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.53577
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9735893
• LogD (pH = 7.4): 3.228857
• Log P: 3.6278758
• Molar Refractivity: 88.7602 cm^3
• Polarizability: 34.12633 Å^3
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.35
• LOG S: -4.24
• Solubility (Water): 1.82e-02 g/l

DETAILS

DrugBank - DB07644

Drug information: experimental