4-[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]pyrimidin-2-amine

• ChemBase ID: 101983
• Molecular Formular: C13H8Cl2N4O
• Molecular Mass: 307.13482
• Monoisotopic Mass: 306.00751626
• SMILES: c1(cc(no1)c1c(cc(cc1)Cl)Cl)c1nc(ncc1)N
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1noc(c1)c1ccnc(n1)N
• InChI: InChI=1S/C13H8Cl2N4O/c14-7-1-2-8(9(15)5-7)11-6-12(20-19-11)10-3-4-17-13(16)18-10/h1-6H,(H2,16,17,18)
• InChIKey: HVPDAHDCOOJUMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]pyrimidin-2-amine
• IUPAC Traditional name: 4-[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]pyrimidin-2-amine
• Synonyms: 4-[3-(2,4-dichlorophenyl)isoxazol-5-yl]pyrimidin-2-amine

Database IDs

• CAS Number: 264256-44-2
• MDL Number: MFCD00111402
• PubChem SID: 162088272
• PubChem CID: 2745738

CALCULATED PROPERTIES

• Acid pKa: 16.200272
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.458147
• LogD (pH = 7.4): 3.4583797
• Log P: 3.4583828
• Molar Refractivity: 77.8262 cm^3
• Polarizability: 31.333649 Å^3
• Polar Surface Area: 77.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%