4-amino-6-chloro-2-(4-methylphenyl)-1,2-dihydroquinazolin-3-ium-3-olate

• ChemBase ID: 85544
• Molecular Formular: C15H14ClN3O
• Molecular Mass: 287.74416
• Monoisotopic Mass: 287.08253976
• SMILES: [N+]1(=C(c2c(ccc(c2)Cl)NC1c1ccc(cc1)C)N)[O-]
• Canonical SMILES: Cc1ccc(cc1)C1Nc2ccc(cc2C(=[N+]1[O-])N)Cl
• InChI: InChI=1S/C15H14ClN3O/c1-9-2-4-10(5-3-9)15-18-13-7-6-11(16)8-12(13)14(17)19(15)20/h2-8,15,18H,17H2,1H3
• InChIKey: YRALIEWPQCZCAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-chloro-2-(4-methylphenyl)-1,2-dihydroquinazolin-3-ium-3-olate
• IUPAC Traditional name: 4-amino-6-chloro-2-(4-methylphenyl)-1,2-dihydroquinazolin-3-ium-3-olate
• Synonyms: 4-amino-6-chloro-2-(4-methylphenyl)-1,2-dihydroquinazolin-3-ium-3-olate

Database IDs

• MDL Number: MFCD00107548
• PubChem SID: 162072660
• PubChem CID: 2795421

CALCULATED PROPERTIES

• Acid pKa: 10.659459
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2696962
• LogD (pH = 7.4): 3.2694743
• Log P: 3.2697012
• Molar Refractivity: 83.0904 cm^3
• Polarizability: 30.037867 Å^3
• Polar Surface Area: 66.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true