6-bromo-3-cyclohexyl-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase ID: 60786
• Molecular Formular: C14H15BrN2O2
• Molecular Mass: 323.1851
• Monoisotopic Mass: 322.03168973
• SMILES: n1(c(=O)c2c([nH]c1=O)ccc(c2)Br)C1CCCCC1
• Canonical SMILES: Brc1ccc2c(c1)c(=O)n(c(=O)[nH]2)C1CCCCC1
• InChI: InChI=1S/C14H15BrN2O2/c15-9-6-7-12-11(8-9)13(18)17(14(19)16-12)10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,16,19)
• InChIKey: ZRNVIHGRMZKKIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00262940
• PubChem SID: 162026527
• PubChem CID: 920266

CALCULATED PROPERTIES

• Acid pKa: 11.391162
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1886463
• LogD (pH = 7.4): 4.188605
• Log P: 4.188647
• Molar Refractivity: 77.3098 cm^3
• Polarizability: 28.651333 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