5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;(3Z)-penta-1,3-diene

C26H26Br2N6O4S2 — CID 142151168

IUPAC5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;(3Z)-penta-1,3-diene
SMILESC=C/C=C\C.O=S(=O)(NCc1cccs1)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
InChIInChI=1S/C21H18Br2N6O4S2.C5H8/c22-15-5-3-14(4-6-15)18-19(29-35(30,31)28-12-17-2-1-9-34-17)26-13-27-20(18)32-7-8-33-21-24-10-16(23)11-25-21;1-3-5-4-2/h1-6,9-11,13,28H,7-8,12H2,(H,26,27,29);3-5H,1H2,2H3/b;5-4-
InChIKeyFRMUVTJSWKJGQW-GUHKXDMSSA-N
MW710.47 g/mol
LogP6.17
Rot. Bonds12

About 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;(3Z)-penta-1,3-diene

5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;(3Z)-penta-1,3-diene (PubChem CID 142151168) has the molecular formula C26H26Br2N6O4S2 and a molecular weight of 710.47 g/mol. Its IUPAC name is 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;(3Z)-penta-1,3-diene.

Molecular Properties

Compound Name5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;(3Z)-penta-1,3-diene
PubChem CID142151168
Molecular FormulaC26H26Br2N6O4S2
Molecular Weight710.47 g/mol
Exact Mass707.98
IUPAC Name5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;(3Z)-penta-1,3-diene
SMILESC=C/C=C\C.O=S(=O)(NCc1cccs1)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
InChIInChI=1S/C21H18Br2N6O4S2.C5H8/c22-15-5-3-14(4-6-15)18-19(29-35(30,31)28-12-17-2-1-9-34-17)26-13-27-20(18)32-7-8-33-21-24-10-16(23)11-25-21;1-3-5-4-2/h1-6,9-11,13,28H,7-8,12H2,(H,26,27,29);3-5H,1H2,2H3/b;5-4-
InChIKeyFRMUVTJSWKJGQW-GUHKXDMSSA-N
XLogP6.17
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.47
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Macitentan
CID 16004692
Aprocitentan
CID 25099191
4-tert-Butyl-N-{5-(2-benzothienyl)-6-[2-(5-methylthiopyrimidin-2-yloxy)-ethoxy]pyrimidin-4-yl}benzenesulfonamide
CID 9873636
4-tert-butyl-N-[5-(4-methylphenyl)-6-[2-(5-thiophen-3-ylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide
CID 9894972
4-tert-Butyl-N-{6-[2-(5-methylsulfanyl-pyrimidin-2-yloxy)-ethoxy]-5-thiophen-2-yl-pyrimidin-4-yl}-benzenesulfonamide
CID 11006213
4-tert-Butyl-N-[6-[2-(5-methylsulfanyl-pyrimidin-2-yloxy)-ethoxy]-5-(5-methyl-thiophen-2-yl)-pyrimidin-4-yl]-benzenesulfonamide
CID 11731472
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-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

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;(3Z)-penta-1,3-diene?
The IUPAC name of 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;(3Z)-penta-1,3-diene (CID 142151168) is 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;(3Z)-penta-1,3-diene.
What is the SMILES notation for 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;(3Z)-penta-1,3-diene?
The canonical SMILES for 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;(3Z)-penta-1,3-diene is C=C/C=C\C.O=S(=O)(NCc1cccs1)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1.
What is the InChIKey of 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;(3Z)-penta-1,3-diene?
The InChIKey is FRMUVTJSWKJGQW-GUHKXDMSSA-N. The full InChI is InChI=1S/C21H18Br2N6O4S2.C5H8/c22-15-5-3-14(4-6-15)18-19(29-35(30,31)28-12-17-2-1-9-34-17)26-13-27-20(18)32-7-8-33-21-24-10-16(23)11-25-21;1-3-5-4-2/h1-6,9-11,13,28H,7-8,12H2,(H,26,27,29);3-5H,1H2,2H3/b;5-4-.
What are the key properties of 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;(3Z)-penta-1,3-diene?
5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;(3Z)-penta-1,3-diene has a molecular weight of 710.47 g/mol, XLogP of 6.17, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;(3Z)-penta-1,3-diene is sourced from PubChem (CID 142151168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).