(2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide

• ChemBase ID: 6173
• Molecular Formular: C20H20BrN5O
• Molecular Mass: 426.3097
• Monoisotopic Mass: 425.08512229
• SMILES: c1c(Br)cccc1Nc1c2cc(ccc2ncn1)NC(=O)/C=C/CN(C)C
• Canonical SMILES: CN(C/C=C/C(=O)Nc1ccc2c(c1)c(ncn2)Nc1cccc(c1)Br)C
• InChI: InChI=1S/C20H20BrN5O/c1-26(2)10-4-7-19(27)24-16-8-9-18-17(12-16)20(23-13-22-18)25-15-6-3-5-14(21)11-15/h3-9,11-13H,10H2,1-2H3,(H,24,27)(H,22,23,25)/b7-4+
• InChIKey: ZCIXBBSRVLSRJQ-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide
• IUPAC Traditional name: (2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide
• Synonyms: (2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide

Database IDs

• PubChem SID: 160969598; 99445035
• PubChem CID: 5328969

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.35623
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.93229556
• LogD (pH = 7.4): 2.6172445
• Log P: 4.0368123
• Molar Refractivity: 113.9087 cm^3
• Polarizability: 42.976337 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.81
• LOG S: -4.56
• Solubility (Water): 1.17e-02 g/l

DETAILS

DrugBank - DB08564

Drug information: experimental