1-[3-(4-bromophenoxy)propoxy]-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine

• ChemBase ID: 3637
• Molecular Formular: C14H20BrN5O2
• Molecular Mass: 370.2449
• Monoisotopic Mass: 369.08003691
• SMILES: C1(N=C(N=C(N1OCCCOc1ccc(cc1)Br)N)N)(C)C
• Canonical SMILES: NC1=NC(N(C(=N1)N)OCCCOc1ccc(cc1)Br)(C)C
• InChI: InChI=1S/C14H20BrN5O2/c1-14(2)19-12(16)18-13(17)20(14)22-9-3-8-21-11-6-4-10(15)5-7-11/h4-7H,3,8-9H2,1-2H3,(H4,16,17,18,19)
• InChIKey: MPXYCOHVHSXSDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-bromophenoxy)propoxy]-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: @bromo-WR99210
• Synonyms: Bromo-WR99210

Database IDs

• PubChem SID: 160967075; 46508250
• PubChem CID: 2429

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.99937
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.13246278
• LogD (pH = 7.4): 1.3320787
• Log P: 1.7561467
• Molar Refractivity: 87.5289 cm^3
• Polarizability: 33.440887 Å^3
• Polar Surface Area: 98.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.9
• LOG S: -3.95
• Solubility (Water): 4.12e-02 g/l

DETAILS

DrugBank - DB04007

Drug information: experimental