6-bromo-3-(4-chlorophenyl)-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase ID: 60785
• Molecular Formular: C14H8BrClN2O2
• Molecular Mass: 351.58252
• Monoisotopic Mass: 349.94576719
• SMILES: n1(c(=O)c2c([nH]c1=O)ccc(c2)Br)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)n1c(=O)[nH]c2c(c1=O)cc(cc2)Br
• InChI: InChI=1S/C14H8BrClN2O2/c15-8-1-6-12-11(7-8)13(19)18(14(20)17-12)10-4-2-9(16)3-5-10/h1-7H,(H,17,20)
• InChIKey: WFXRYAWXYDDEAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-(4-chlorophenyl)-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC Traditional name: 6-bromo-3-(4-chlorophenyl)-1H-quinazoline-2,4-dione
• Synonyms: 6-Bromo-3-(4-chlorophenyl)quinazoline-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD00262935
• PubChem SID: 162026526
• PubChem CID: 1346149

CALCULATED PROPERTIES

• Acid pKa: 10.385425
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0013742
• LogD (pH = 7.4): 4.0009527
• Log P: 4.0013795
• Molar Refractivity: 80.878 cm^3
• Polarizability: 30.010418 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false