{[5-(4-bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-yl]sulfamoyl}(propyl)amine

• ChemBase ID: 312959
• Molecular Formular: C19H20Br2N6O4S
• Molecular Mass: 588.2729
• Monoisotopic Mass: 585.96334815
• SMILES: c1(cnc(nc1)OCCOc1c(c(ncn1)NS(=O)(=O)NCCC)c1ccc(cc1)Br)Br
• Canonical SMILES: CCCNS(=O)(=O)Nc1ncnc(c1c1ccc(cc1)Br)OCCOc1ncc(cn1)Br
• InChI: InChI=1S/C19H20Br2N6O4S/c1-2-7-26-32(28,29)27-17-16(13-3-5-14(20)6-4-13)18(25-12-24-17)30-8-9-31-19-22-10-15(21)11-23-19/h3-6,10-12,26H,2,7-9H2,1H3,(H,24,25,27)
• InChIKey: JGCMEBMXRHSZKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(4-bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-yl]sulfamoyl}(propyl)amine
• IUPAC Traditional name: {[5-(4-bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-yl]sulfamoyl}(propyl)amine
• Synonyms: ACT-064992; Macitentan

Database IDs

• CAS Number: 441798-33-0

CALCULATED PROPERTIES

• Acid pKa: 7.76188
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 3.6827786
• LogD (pH = 7.4): 3.5493884
• Log P: 3.6851263
• Molar Refractivity: 126.984 cm^3
• Polarizability: 50.47603 Å^3
• Polar Surface Area: 128.22 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Endothelin Receptor

Product Information

• Salt Data: Free Base