2-({2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}amino)benzamide

• ChemBase ID: 4919
• Molecular Formular: C17H15N5O2
• Molecular Mass: 321.3333
• Monoisotopic Mass: 321.12257475
• SMILES: c1(nc(ccn1)Nc1c(cccc1)C(=O)N)Nc1cccc(c1)O
• Canonical SMILES: Oc1cccc(c1)Nc1nccc(n1)Nc1ccccc1C(=O)N
• InChI: InChI=1S/C17H15N5O2/c18-16(24)13-6-1-2-7-14(13)21-15-8-9-19-17(22-15)20-11-4-3-5-12(23)10-11/h1-10,23H,(H2,18,24)(H2,19,20,21,22)
• InChIKey: QHPKKGUGRGRSGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}amino)benzamide
• IUPAC Traditional name: 2-({2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}amino)benzamide
• Synonyms: 2-({2-[(3-HYDROXYPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)BENZAMIDE

Database IDs

• PubChem SID: 160968351; 99443739
• PubChem CID: 16058637

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.630267
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 3.9057066
• LogD (pH = 7.4): 4.045193
• Log P: 4.0499053
• Molar Refractivity: 91.0135 cm^3
• Polarizability: 33.44377 Å^3
• Polar Surface Area: 113.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.69
• LOG S: -3.65
• Solubility (Water): 7.26e-02 g/l

DETAILS

DrugBank - DB07268

Drug information: experimental