6-(2-phenoxyethoxy)-1,3,5-triazine-2,4-diamine

• ChemBase ID: 5941
• Molecular Formular: C11H13N5O2
• Molecular Mass: 247.25322
• Monoisotopic Mass: 247.10692468
• SMILES: Nc1nc(N)nc(n1)OCCOc1ccccc1
• Canonical SMILES: Nc1nc(OCCOc2ccccc2)nc(n1)N
• InChI: InChI=1S/C11H13N5O2/c12-9-14-10(13)16-11(15-9)18-7-6-17-8-4-2-1-3-5-8/h1-5H,6-7H2,(H4,12,13,14,15,16)
• InChIKey: LRQXUZUFSOQMGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-phenoxyethoxy)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 6-(2-phenoxyethoxy)-1,3,5-triazine-2,4-diamine
• Synonyms: 6-(2-phenoxyethoxy)-1,3,5-triazine-2,4-diamine

Database IDs

• PubChem SID: 160969366; 99444789
• PubChem CID: 25271557

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.207356
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.512127
• LogD (pH = 7.4): 1.7172378
• Log P: 1.7206165
• Molar Refractivity: 68.7758 cm^3
• Polarizability: 24.611202 Å^3
• Polar Surface Area: 109.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.92
• LOG S: -1.81
• Solubility (Water): 3.86e+00 g/l

DETAILS

DrugBank - DB08318

Drug information: experimental