5-(4-bromophenyl)-6-[1,1-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1-dideuteriopropylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2,2-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1-dideuteriopropylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2,2-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[1,1-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1,2,2-tetradeuteriopropylsulfamoyl)pyrimidin-4-amine

C80H92Br4N24O16S4 — CID 158352069

IUPAC5-(4-bromophenyl)-6-[1,1-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1-dideuteriopropylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2,2-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1-dideuteriopropylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2,2-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[1,1-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1,2,2-tetradeuteriopropylsulfamoyl)pyrimidin-4-amine
SMILES[2H]C([2H])(CC)NS(=O)(=O)Nc1ncnc(OC([2H])([2H])COc2ncc(C)cn2)c1-c1ccc(Br)cc1.[2H]C([2H])(CC)NS(=O)(=O)Nc1ncnc(OCC([2H])([2H])Oc2ncc(C)cn2)c1-c1ccc(Br)cc1.[2H]C([2H])(COc1ncc(C)cn1)Oc1ncnc(NS(=O)(=O)NC([2H])([2H])C([2H])([2H])C)c1-c1ccc(Br)cc1.[2H]C([2H])(COc1ncnc(NS(=O)(=O)NCCC)c1-c1ccc(Br)cc1)Oc1ncc(C)cn1
InChIInChI=1S/4C20H23BrN6O4S/c4*1-3-8-26-32(28,29)27-18-17(15-4-6-16(21)7-5-15)19(25-13-24-18)30-9-10-31-20-22-11-14(2)12-23-20/h4*4-7,11-13,26H,3,8-10H2,1-2H3,(H,24,25,27)/i3D2,8D2,9D2;8D2,10D2;8D2,9D2;10D2
InChIKeyGSLBNSWDNMOWKX-FOLYWMPFSA-N
MW2109.75 g/mol
LogP12.47
Rot. Bonds44

About 5-(4-bromophenyl)-6-[1,1-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1-dideuteriopropylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2,2-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1-dideuteriopropylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2,2-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[1,1-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1,2,2-tetradeuteriopropylsulfamoyl)pyrimidin-4-amine

5-(4-bromophenyl)-6-[1,1-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1-dideuteriopropylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2,2-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1-dideuteriopropylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2,2-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[1,1-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1,2,2-tetradeuteriopropylsulfamoyl)pyrimidin-4-amine (PubChem CID 158352069) has the molecular formula C80H92Br4N24O16S4 and a molecular weight of 2109.75 g/mol. Its IUPAC name is 5-(4-bromophenyl)-6-[1,1-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1-dideuteriopropylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2,2-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1-dideuteriopropylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2,2-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[1,1-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1,2,2-tetradeuteriopropylsulfamoyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-bromophenyl)-6-[1,1-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1-dideuteriopropylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2,2-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1-dideuteriopropylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2,2-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[1,1-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1,2,2-tetradeuteriopropylsulfamoyl)pyrimidin-4-amine
PubChem CID158352069
Molecular FormulaC80H92Br4N24O16S4
Molecular Weight2109.75 g/mol
Exact Mass2104.37
IUPAC Name5-(4-bromophenyl)-6-[1,1-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1-dideuteriopropylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2,2-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1-dideuteriopropylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2,2-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[1,1-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1,2,2-tetradeuteriopropylsulfamoyl)pyrimidin-4-amine
SMILES[2H]C([2H])(CC)NS(=O)(=O)Nc1ncnc(OC([2H])([2H])COc2ncc(C)cn2)c1-c1ccc(Br)cc1.[2H]C([2H])(CC)NS(=O)(=O)Nc1ncnc(OCC([2H])([2H])Oc2ncc(C)cn2)c1-c1ccc(Br)cc1.[2H]C([2H])(COc1ncc(C)cn1)Oc1ncnc(NS(=O)(=O)NC([2H])([2H])C([2H])([2H])C)c1-c1ccc(Br)cc1.[2H]C([2H])(COc1ncnc(NS(=O)(=O)NCCC)c1-c1ccc(Br)cc1)Oc1ncc(C)cn1
InChIInChI=1S/4C20H23BrN6O4S/c4*1-3-8-26-32(28,29)27-18-17(15-4-6-16(21)7-5-15)19(25-13-24-18)30-9-10-31-20-22-11-14(2)12-23-20/h4*4-7,11-13,26H,3,8-10H2,1-2H3,(H,24,25,27)/i3D2,8D2,9D2;8D2,10D2;8D2,9D2;10D2
InChIKeyGSLBNSWDNMOWKX-FOLYWMPFSA-N
XLogP12.47
TPSA512.88 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds44
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002109.75
LogP ≤ 512.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Analyze 5-(4-bromophenyl)-6-[1,1-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1-dideuteriopropylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2,2-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1-dideuteriopropylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2,2-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[1,1-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1,2,2-tetradeuteriopropylsulfamoyl)pyrimidin-4-amine with MolForge

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Related Compounds

Macitentan
CID 16004692
Aprocitentan
CID 25099191
5-(4-bromophenyl)-N-(2-methoxyethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
CID 11757759
Macitentan Impurity 27
CID 21041264
5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine
CID 21041278
5-(4-bromophenyl)-N-(butylsulfamoyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
CID 21041283
5-(4-bromophenyl)-N-(butylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
CID 21041284
5-(4-bromophenyl)-N-(ethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
CID 58688005
N-Despropyl-N-ethyl Macitentan
CID 71462322
N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-amine
CID 71462320
N-[5-(4-Bromophenyl)-6-[2-[(5-bromo-2-pyrimidinyl)oxy]ethoxy]-4-pyrimidinyl]-1-propanesulfonamide
CID 9916121
4-[[Benzyl(methyl)sulfamoyl]amino]-5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidine
CID 21041249

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-6-[1,1-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1-dideuteriopropylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2,2-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1-dideuteriopropylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2,2-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[1,1-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1,2,2-tetradeuteriopropylsulfamoyl)pyrimidin-4-amine?
The IUPAC name of 5-(4-bromophenyl)-6-[1,1-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1-dideuteriopropylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2,2-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1-dideuteriopropylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2,2-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[1,1-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1,2,2-tetradeuteriopropylsulfamoyl)pyrimidin-4-amine (CID 158352069) is 5-(4-bromophenyl)-6-[1,1-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1-dideuteriopropylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2,2-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1-dideuteriopropylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2,2-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[1,1-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1,2,2-tetradeuteriopropylsulfamoyl)pyrimidin-4-amine.
What is the SMILES notation for 5-(4-bromophenyl)-6-[1,1-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1-dideuteriopropylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2,2-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1-dideuteriopropylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2,2-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[1,1-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1,2,2-tetradeuteriopropylsulfamoyl)pyrimidin-4-amine?
The canonical SMILES for 5-(4-bromophenyl)-6-[1,1-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1-dideuteriopropylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2,2-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1-dideuteriopropylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2,2-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[1,1-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1,2,2-tetradeuteriopropylsulfamoyl)pyrimidin-4-amine is [2H]C([2H])(CC)NS(=O)(=O)Nc1ncnc(OC([2H])([2H])COc2ncc(C)cn2)c1-c1ccc(Br)cc1.[2H]C([2H])(CC)NS(=O)(=O)Nc1ncnc(OCC([2H])([2H])Oc2ncc(C)cn2)c1-c1ccc(Br)cc1.[2H]C([2H])(COc1ncc(C)cn1)Oc1ncnc(NS(=O)(=O)NC([2H])([2H])C([2H])([2H])C)c1-c1ccc(Br)cc1.[2H]C([2H])(COc1ncnc(NS(=O)(=O)NCCC)c1-c1ccc(Br)cc1)Oc1ncc(C)cn1.
What is the InChIKey of 5-(4-bromophenyl)-6-[1,1-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1-dideuteriopropylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2,2-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1-dideuteriopropylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2,2-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[1,1-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1,2,2-tetradeuteriopropylsulfamoyl)pyrimidin-4-amine?
The InChIKey is GSLBNSWDNMOWKX-FOLYWMPFSA-N. The full InChI is InChI=1S/4C20H23BrN6O4S/c4*1-3-8-26-32(28,29)27-18-17(15-4-6-16(21)7-5-15)19(25-13-24-18)30-9-10-31-20-22-11-14(2)12-23-20/h4*4-7,11-13,26H,3,8-10H2,1-2H3,(H,24,25,27)/i3D2,8D2,9D2;8D2,10D2;8D2,9D2;10D2.
What are the key properties of 5-(4-bromophenyl)-6-[1,1-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1-dideuteriopropylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2,2-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1-dideuteriopropylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2,2-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[1,1-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1,2,2-tetradeuteriopropylsulfamoyl)pyrimidin-4-amine?
5-(4-bromophenyl)-6-[1,1-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1-dideuteriopropylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2,2-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1-dideuteriopropylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2,2-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[1,1-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1,2,2-tetradeuteriopropylsulfamoyl)pyrimidin-4-amine has a molecular weight of 2109.75 g/mol, XLogP of 12.47, 44 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-6-[1,1-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1-dideuteriopropylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2,2-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1-dideuteriopropylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2,2-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[1,1-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1,2,2-tetradeuteriopropylsulfamoyl)pyrimidin-4-amine is sourced from PubChem (CID 158352069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).