methyl 2-[2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)acetamido]-4,5-dimethoxybenzoate

• ChemBase ID: 213385
• Molecular Formular: C20H19N3O7
• Molecular Mass: 413.38076
• Monoisotopic Mass: 413.12229996
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CC(=O)Nc1c(cc(c(c1)OC)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(OC)c(cc1NC(=O)Cn1c(=O)[nH]c2c(c1=O)cccc2)OC
• InChI: InChI=1S/C20H19N3O7/c1-28-15-8-12(19(26)30-3)14(9-16(15)29-2)21-17(24)10-23-18(25)11-6-4-5-7-13(11)22-20(23)27/h4-9H,10H2,1-3H3,(H,21,24)(H,22,27)
• InChIKey: PHDSMTXYYXEWOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)acetamido]-4,5-dimethoxybenzoate
• IUPAC Traditional name: methyl 2-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetamido]-4,5-dimethoxybenzoate

Database IDs

• PubChem SID: 164269295
• PubChem CID: 4967192

CALCULATED PROPERTIES

• Acid pKa: 10.887097
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.8710415
• LogD (pH = 7.4): 2.8709047
• Log P: 2.8710432
• Molar Refractivity: 107.9864 cm^3
• Polarizability: 39.551445 Å^3
• Polar Surface Area: 123.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds