3-amino-2-(2,4-dichlorophenoxymethyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 81580
• Molecular Formular: C15H11Cl2N3O2
• Molecular Mass: 336.17274
• Monoisotopic Mass: 335.02283197
• SMILES: n1(c(nc2c(cccc2)c1=O)COc1c(cc(cc1)Cl)Cl)N
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCc1nc2ccccc2c(=O)n1N
• InChI: InChI=1S/C15H11Cl2N3O2/c16-9-5-6-13(11(17)7-9)22-8-14-19-12-4-2-1-3-10(12)15(21)20(14)18/h1-7H,8,18H2
• InChIKey: UXTNCNQFAVPAAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-(2,4-dichlorophenoxymethyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-amino-2-(2,4-dichlorophenoxymethyl)quinazolin-4-one
• Synonyms: 3-amino-2-[(2,4-dichlorophenoxy)methyl]-3,4-dihydroquinazolin-4-one

Database IDs

• MDL Number: MFCD00112521
• PubChem SID: 162068699
• PubChem CID: 2777476

CALCULATED PROPERTIES

• Acid pKa: 15.657784
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.201569
• LogD (pH = 7.4): 3.201953
• Log P: 3.2019577
• Molar Refractivity: 87.4457 cm^3
• Polarizability: 32.335426 Å^3
• Polar Surface Area: 67.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true