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

• ChemBase ID: 60777
• Molecular Formular: C12H14N2O4
• Molecular Mass: 250.25056
• Monoisotopic Mass: 250.09535694
• SMILES: n1(c(=O)c2c([nH]c1=O)cc(c(c2)OC)OC)CC
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c(=O)n(c2=O)CC
• InChI: InChI=1S/C12H14N2O4/c1-4-14-11(15)7-5-9(17-2)10(18-3)6-8(7)13-12(14)16/h5-6H,4H2,1-3H3,(H,13,16)
• InChIKey: ITBJEGNEBGZKEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-6,7-dimethoxy-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC Traditional name: 3-ethyl-6,7-dimethoxy-1H-quinazoline-2,4-dione
• Synonyms: 3-Ethyl-6,7-dimethoxyquinazoline-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD02059419
• PubChem SID: 162026518
• PubChem CID: 699069

CALCULATED PROPERTIES

• Acid pKa: 11.447847
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6620886
• LogD (pH = 7.4): 1.6620522
• Log P: 1.6620891
• Molar Refractivity: 66.3478 cm^3
• Polarizability: 24.272268 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false