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

• ChemBase ID: 60775
• Molecular Formular: C12H14N2O5
• Molecular Mass: 266.24996
• Monoisotopic Mass: 266.09027156
• SMILES: n1(c(=O)c2c([nH]c1=O)cc(c(c2)OC)OC)CCO
• Canonical SMILES: OCCn1c(=O)[nH]c2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C12H14N2O5/c1-18-9-5-7-8(6-10(9)19-2)13-12(17)14(3-4-15)11(7)16/h5-6,15H,3-4H2,1-2H3,(H,13,17)
• InChIKey: PYGQPJKUGQLTIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01570701
• PubChem SID: 162026516
• PubChem CID: 2826201

CALCULATED PROPERTIES

• Acid pKa: 11.437308
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.61517864
• LogD (pH = 7.4): 0.6151412
• Log P: 0.6151791
• Molar Refractivity: 67.8915 cm^3
• Polarizability: 24.95145 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds