5-(2-ethoxyethyl)-5-[4-(4-fluorophenoxy)phenoxy]-1,3-diazinane-2,4,6-trione

• ChemBase ID: 6004
• Molecular Formular: C20H19FN2O6
• Molecular Mass: 402.3730632
• Monoisotopic Mass: 402.12271456
• SMILES: Fc1ccc(cc1)Oc1ccc(cc1)OC1(CCOCC)C(=O)NC(=O)NC1=O
• Canonical SMILES: CCOCCC1(Oc2ccc(cc2)Oc2ccc(cc2)F)C(=O)NC(=O)NC1=O
• InChI: InChI=1S/C20H19FN2O6/c1-2-27-12-11-20(17(24)22-19(26)23-18(20)25)29-16-9-7-15(8-10-16)28-14-5-3-13(21)4-6-14/h3-10H,2,11-12H2,1H3,(H2,22,23,24,25,26)
• InChIKey: XRSYNYGEEYTXJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-ethoxyethyl)-5-[4-(4-fluorophenoxy)phenoxy]-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 5-(2-ethoxyethyl)-5-[4-(4-fluorophenoxy)phenoxy]-1,3-diazinane-2,4,6-trione
• Synonyms: 5-(2-ETHOXYETHYL)-5-[4-(4-FLUOROPHENOXY)PHENOXY]PYRIMIDINE-2,4,6(1H,3H,5H)-TRIONE

Database IDs

• PubChem SID: 99444859; 160969429
• PubChem CID: 657061

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5893016
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4332082
• LogD (pH = 7.4): 2.2232428
• Log P: 2.4366894
• Molar Refractivity: 98.6523 cm^3
• Polarizability: 38.321724 Å^3
• Polar Surface Area: 102.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.9
• LOG S: -4.82
• Solubility (Water): 6.10e-03 g/l

DETAILS

DrugBank - DB08388

Drug information: experimental