Molecule ID: 25099191

IUPAC Name: 5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-(sulfamoylamino)pyrimidine

Description: The molecule is a member of the class of sulfamides in which one of the amino groups of sulfonamide is substituted by a 5-(4-bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-yl group. An active metabolite of macitentan (obtained by oxidative depropylation), an orphan drug used for the treatment of pulmonary arterial hypertension. It has a role as an antihypertensive agent, an endothelin receptor antagonist, a drug metabolite and a xenobiotic metabolite. It is an aromatic ether, an organobromine compound, a member of pyrimidines and a member of sulfamides. It derives from an ethylene glycol.

SMILES: NS(=O)(=O)N=c1nc[nH]c(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1

SELFIES: [N][S][=Branch1][C][=O][=Branch1][C][=O][N][=C][N][=C][NH1][C][Branch1][S][O][C][C][O][C][=N][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][=C][Ring1][P][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1]

InChI: InChI=1S/C16H14Br2N6O4S/c17-11-3-1-10(2-4-11)13-14(24-29(19,25)26)22-9-23-15(13)27-5-6-28-16-20-7-12(18)8-21-16/h1-4,7-9H,5-6H2,(H2,19,25,26)(H,22,23,24)

Molecular Properties:
- Polar Surface Area: 151.0 Ų
- LogP: 2.4