8-bromo-1,3-dimethyl-7-(2-phenylethyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 80186
• Molecular Formular: C15H15BrN4O2
• Molecular Mass: 363.2092
• Monoisotopic Mass: 362.03783774
• SMILES: n1c(Br)n(c2c1n(c(=O)n(c2=O)C)C)CCc1ccccc1
• Canonical SMILES: Cn1c(=O)n(C)c2c(c1=O)n(CCc1ccccc1)c(n2)Br
• InChI: InChI=1S/C15H15BrN4O2/c1-18-12-11(13(21)19(2)15(18)22)20(14(16)17-12)9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
• InChIKey: LKPLLCQMOAHILQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-1,3-dimethyl-7-(2-phenylethyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 8-bromo-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
• Synonyms: 8-bromo-1,3-dimethyl-7-phenethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

Database IDs

• MDL Number: MFCD00829254
• PubChem SID: 162067306
• PubChem CID: 659282

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.531556
• LogD (pH = 7.4): 2.531556
• Log P: 2.531556
• Molar Refractivity: 86.8236 cm^3
• Polarizability: 32.10014 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true