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

• ChemBase ID: 60778
• Molecular Formular: C16H13ClN2O4
• Molecular Mass: 332.73842
• Monoisotopic Mass: 332.05638459
• SMILES: n1(c(=O)c2c([nH]c1=O)cc(c(c2)OC)OC)c1cc(Cl)ccc1
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c(=O)n(c2=O)c1cccc(c1)Cl
• InChI: InChI=1S/C16H13ClN2O4/c1-22-13-7-11-12(8-14(13)23-2)18-16(21)19(15(11)20)10-5-3-4-9(17)6-10/h3-8H,1-2H3,(H,18,21)
• InChIKey: YOIKQJUTJYYYPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01944400
• PubChem SID: 162026519
• PubChem CID: 659534

CALCULATED PROPERTIES

• Acid pKa: 10.419076
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9172792
• LogD (pH = 7.4): 2.9168894
• Log P: 2.9172843
• Molar Refractivity: 86.1816 cm^3
• Polarizability: 32.216652 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