4-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-amine

• ChemBase ID: 6310
• Molecular Formular: C17H11ClN4O
• Molecular Mass: 322.74844
• Monoisotopic Mass: 322.06213867
• SMILES: Nc1nccc(n1)c1ccc2noc(c3ccc(Cl)cc3)c2c1
• Canonical SMILES: Clc1ccc(cc1)c1onc2c1cc(cc2)c1ccnc(n1)N
• InChI: InChI=1S/C17H11ClN4O/c18-12-4-1-10(2-5-12)16-13-9-11(3-6-15(13)22-23-16)14-7-8-20-17(19)21-14/h1-9H,(H2,19,20,21)
• InChIKey: AQVFETGXIRKVAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-amine
• IUPAC Traditional name: 4-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-amine
• Synonyms: 4-[3-(4-chlorophenyl)-2,1-benzisoxazol-5-yl]pyrimidin-2-amine

Database IDs

• PubChem SID: 162103433
• PubChem CID: 2765355

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.53603
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8282275
• LogD (pH = 7.4): 3.8436148
• Log P: 3.8438148
• Molar Refractivity: 89.4716 cm^3
• Polarizability: 36.998764 Å^3
• Polar Surface Area: 77.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.31
• LOG S: -3.72
• Solubility (Water): 6.21e-02 g/l

DETAILS

DrugBank - DB08707

Drug information: experimental