6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase ID: 60779
• Molecular Formular: C11H12N2O4
• Molecular Mass: 236.22398
• Monoisotopic Mass: 236.07970687
• SMILES: n1(c(=O)c2c([nH]c1=O)cc(c(c2)OC)OC)C
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c(=O)n(c2=O)C
• InChI: InChI=1S/C11H12N2O4/c1-13-10(14)6-4-8(16-2)9(17-3)5-7(6)12-11(13)15/h4-5H,1-3H3,(H,12,15)
• InChIKey: BGXDZFXRQHXBSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC Traditional name: 6,7-dimethoxy-3-methyl-1H-quinazoline-2,4-dione
• Synonyms: 6,7-Dimethoxy-3-methylquinazoline-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD15203607
• PubChem SID: 162026520
• PubChem CID: 49651885

CALCULATED PROPERTIES

• Acid pKa: 11.463129
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3052807
• LogD (pH = 7.4): 1.3052454
• Log P: 1.3052812
• Molar Refractivity: 61.5992 cm^3
• Polarizability: 22.448008 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds