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

• ChemBase ID: 2141
• Molecular Formular: C15H14N4O2
• Molecular Mass: 282.29726
• Monoisotopic Mass: 282.11167571
• SMILES: c12c(c(nc(n1)N)N)c(ccc2)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Oc1cccc2c1c(N)nc(n2)N
• InChI: InChI=1S/C15H14N4O2/c1-20-9-5-7-10(8-6-9)21-12-4-2-3-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)
• InChIKey: CPZJZAIZIMCJRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 160965595; 46508061
• PubChem CID: 447098

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.48145
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8641905
• LogD (pH = 7.4): 2.1413498
• Log P: 2.38307
• Molar Refractivity: 81.1648 cm^3
• Polarizability: 31.163557 Å^3
• Polar Surface Area: 96.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.46
• LOG S: -2.91
• Solubility (Water): 3.47e-01 g/l

DETAILS

DrugBank - DB02402

Drug information: experimental