5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine

C22H21BrN6O4S3 — CID 21041275

IUPAC5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine
SMILESCSc1cnc(OCCOc2ncnc(NS(=O)(=O)NCc3cccs3)c2-c2ccc(Br)cc2)nc1
InChIInChI=1S/C22H21BrN6O4S3/c1-34-18-11-24-22(25-12-18)33-9-8-32-21-19(15-4-6-16(23)7-5-15)20(26-14-27-21)29-36(30,31)28-13-17-3-2-10-35-17/h2-7,10-12,14,28H,8-9,13H2,1H3,(H,26,27,29)
InChIKeyUJFBPCWYGQVKAP-UHFFFAOYSA-N
MW609.55 g/mol
LogP4.38
Rot. Bonds12

About 5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine

5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine (PubChem CID 21041275) has the molecular formula C22H21BrN6O4S3 and a molecular weight of 609.55 g/mol. Its IUPAC name is 5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine
PubChem CID21041275
Molecular FormulaC22H21BrN6O4S3
Molecular Weight609.55 g/mol
Exact Mass608.00
IUPAC Name5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine
SMILESCSc1cnc(OCCOc2ncnc(NS(=O)(=O)NCc3cccs3)c2-c2ccc(Br)cc2)nc1
InChIInChI=1S/C22H21BrN6O4S3/c1-34-18-11-24-22(25-12-18)33-9-8-32-21-19(15-4-6-16(23)7-5-15)20(26-14-27-21)29-36(30,31)28-13-17-3-2-10-35-17/h2-7,10-12,14,28H,8-9,13H2,1H3,(H,26,27,29)
InChIKeyUJFBPCWYGQVKAP-UHFFFAOYSA-N
XLogP4.38
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.55
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine?
The IUPAC name of 5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine (CID 21041275) is 5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine.
What is the SMILES notation for 5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine?
The canonical SMILES for 5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine is CSc1cnc(OCCOc2ncnc(NS(=O)(=O)NCc3cccs3)c2-c2ccc(Br)cc2)nc1.
What is the InChIKey of 5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine?
The InChIKey is UJFBPCWYGQVKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN6O4S3/c1-34-18-11-24-22(25-12-18)33-9-8-32-21-19(15-4-6-16(23)7-5-15)20(26-14-27-21)29-36(30,31)28-13-17-3-2-10-35-17/h2-7,10-12,14,28H,8-9,13H2,1H3,(H,26,27,29).
What are the key properties of 5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine?
5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine has a molecular weight of 609.55 g/mol, XLogP of 4.38, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine is sourced from PubChem (CID 21041275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).