8-bromo-7-[2-(4-chlorophenoxy)ethyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 80191
• Molecular Formular: C15H14BrClN4O3
• Molecular Mass: 413.65366
• Monoisotopic Mass: 411.99378001
• SMILES: n1c(Br)n(c2c1n(c(=O)n(c2=O)C)C)CCOc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)OCCn1c(Br)nc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C15H14BrClN4O3/c1-19-12-11(13(22)20(2)15(19)23)21(14(16)18-12)7-8-24-10-5-3-9(17)4-6-10/h3-6H,7-8H2,1-2H3
• InChIKey: YYVDFFXARRSGKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-7-[2-(4-chlorophenoxy)ethyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 8-bromo-7-[2-(4-chlorophenoxy)ethyl]-1,3-dimethylpurine-2,6-dione
• Synonyms: 8-bromo-7-[2-(4-chlorophenoxy)ethyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

Database IDs

• MDL Number: MFCD00829258
• PubChem SID: 162067311
• PubChem CID: 2775900

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7665157
• LogD (pH = 7.4): 2.7665157
• Log P: 2.7665157
• Molar Refractivity: 92.813 cm^3
• Polarizability: 34.882233 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true