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

• ChemBase ID: 80187
• Molecular Formular: C14H12BrN5O4
• Molecular Mass: 394.18018
• Monoisotopic Mass: 393.00726589
• SMILES: n1c(Br)n(c2c1n(c(=O)n(c2=O)C)C)Cc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C14H12BrN5O4/c1-17-11-10(12(21)18(2)14(17)22)19(13(15)16-11)7-8-3-5-9(6-4-8)20(23)24/h3-6H,7H2,1-2H3
• InChIKey: IVNJVHCRNSNINV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00829255
• PubChem SID: 162067307
• PubChem CID: 1269880

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1828787
• LogD (pH = 7.4): 2.1828787
• Log P: 2.1828787
• Molar Refractivity: 89.3933 cm^3
• Polarizability: 32.43191 Å^3
• Polar Surface Area: 104.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true