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

• ChemBase ID: 225139
• Molecular Formular: C13H16N2O5
• Molecular Mass: 280.27654
• Monoisotopic Mass: 280.10592162
• SMILES: n1(c(=O)n(c2c(c1=O)cc(c(c2)OC)OC)C)CCO
• Canonical SMILES: OCCn1c(=O)c2cc(OC)c(cc2n(c1=O)C)OC
• InChI: InChI=1S/C13H16N2O5/c1-14-9-7-11(20-3)10(19-2)6-8(9)12(17)15(4-5-16)13(14)18/h6-7,16H,4-5H2,1-3H3
• InChIKey: KXEMIMMWMMKJQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281049
• PubChem CID: 56723707

CALCULATED PROPERTIES

• Acid pKa: 15.551569
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.17075484
• LogD (pH = 7.4): -0.17075484
• Log P: -0.17075484
• Molar Refractivity: 71.0074 cm^3
• Polarizability: 26.772095 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds