6,7-dimethoxy-3-(propan-2-yl)-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase ID: 225140
• Molecular Formular: C13H16N2O4
• Molecular Mass: 264.27714
• Monoisotopic Mass: 264.111007
• SMILES: n1(c(=O)c2c([nH]c1=O)cc(c(c2)OC)OC)C(C)C
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c(=O)n(c2=O)C(C)C
• InChI: InChI=1S/C13H16N2O4/c1-7(2)15-12(16)8-5-10(18-3)11(19-4)6-9(8)14-13(15)17/h5-7H,1-4H3,(H,14,17)
• InChIKey: HXSZHBKBKDJEPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-3-(propan-2-yl)-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC Traditional name: 3-isopropyl-6,7-dimethoxy-1H-quinazoline-2,4-dione

Database IDs

• PubChem SID: 164281050
• PubChem CID: 56686589

CALCULATED PROPERTIES

• Acid pKa: 11.43261
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0786636
• LogD (pH = 7.4): 2.078626
• Log P: 2.078664
• Molar Refractivity: 70.7666 cm^3
• Polarizability: 26.099127 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds