3-({4-[(5-chloro-2H-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)benzamide

• ChemBase ID: 4907
• Molecular Formular: C18H14ClN5O3
• Molecular Mass: 383.78846
• Monoisotopic Mass: 383.07851701
• SMILES: N(c1nccc(Nc2c3OCOc3ccc2Cl)n1)c1cccc(C(=O)N)c1
• Canonical SMILES: Clc1ccc2c(c1Nc1ccnc(n1)Nc1cccc(c1)C(=O)N)OCO2
• InChI: InChI=1S/C18H14ClN5O3/c19-12-4-5-13-16(27-9-26-13)15(12)23-14-6-7-21-18(24-14)22-11-3-1-2-10(8-11)17(20)25/h1-8H,9H2,(H2,20,25)(H2,21,22,23,24)
• InChIKey: ZVQZIVCQLFGXFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[(5-chloro-2H-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)benzamide
• IUPAC Traditional name: 3-({4-[(5-chloro-2H-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)benzamide
• Synonyms: 3-({4-[(5-CHLORO-1,3-BENZODIOXOL-4-YL)AMINO]PYRIMIDIN-2-YL}AMINO)BENZAMIDE

Database IDs

• PubChem SID: 99443727; 160968339
• PubChem CID: 24861080

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.504727
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 3.1586685
• LogD (pH = 7.4): 3.2789547
• Log P: 3.280749
• Molar Refractivity: 99.6043 cm^3
• Polarizability: 37.24462 Å^3
• Polar Surface Area: 111.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.26
• LOG S: -4.11
• Solubility (Water): 2.97e-02 g/l

DETAILS

DrugBank - DB07256

Drug information: experimental