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

C19H21BrN6O4S2 — CID 58688005

IUPAC5-(4-bromophenyl)-N-(ethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
SMILESCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(SC)cn2)c1-c1ccc(Br)cc1
InChIInChI=1S/C19H21BrN6O4S2/c1-3-25-32(27,28)26-17-16(13-4-6-14(20)7-5-13)18(24-12-23-17)29-8-9-30-19-21-10-15(31-2)11-22-19/h4-7,10-12,25H,3,8-9H2,1-2H3,(H,23,24,26)
InChIKeyGADXZXTXFHEOKH-UHFFFAOYSA-N
MW541.45 g/mol
LogP3.14
Rot. Bonds11

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

5-(4-bromophenyl)-N-(ethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine (PubChem CID 58688005) has the molecular formula C19H21BrN6O4S2 and a molecular weight of 541.45 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-(ethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-bromophenyl)-N-(ethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
PubChem CID58688005
Molecular FormulaC19H21BrN6O4S2
Molecular Weight541.45 g/mol
Exact Mass540.02
IUPAC Name5-(4-bromophenyl)-N-(ethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
SMILESCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(SC)cn2)c1-c1ccc(Br)cc1
InChIInChI=1S/C19H21BrN6O4S2/c1-3-25-32(27,28)26-17-16(13-4-6-14(20)7-5-13)18(24-12-23-17)29-8-9-30-19-21-10-15(31-2)11-22-19/h4-7,10-12,25H,3,8-9H2,1-2H3,(H,23,24,26)
InChIKeyGADXZXTXFHEOKH-UHFFFAOYSA-N
XLogP3.14
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.45
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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
N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide
CID 9852318
4-tert-butyl-N-{6-[2-(5-bromopyrimidin-2-yloxy)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl}benzenesulfonamide
CID 9938571
3-[[5-(4-Bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]sulfamoylamino]propanoic acid
CID 11505449
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
4-tert-butyl-N-[5-(4-methylphenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide
CID 11827880
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

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-N-(ethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?
The IUPAC name of 5-(4-bromophenyl)-N-(ethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine (CID 58688005) is 5-(4-bromophenyl)-N-(ethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine.
What is the SMILES notation for 5-(4-bromophenyl)-N-(ethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?
The canonical SMILES for 5-(4-bromophenyl)-N-(ethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine is CCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(SC)cn2)c1-c1ccc(Br)cc1.
What is the InChIKey of 5-(4-bromophenyl)-N-(ethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?
The InChIKey is GADXZXTXFHEOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN6O4S2/c1-3-25-32(27,28)26-17-16(13-4-6-14(20)7-5-13)18(24-12-23-17)29-8-9-30-19-21-10-15(31-2)11-22-19/h4-7,10-12,25H,3,8-9H2,1-2H3,(H,23,24,26).
What are the key properties of 5-(4-bromophenyl)-N-(ethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?
5-(4-bromophenyl)-N-(ethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine has a molecular weight of 541.45 g/mol, XLogP of 3.14, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-N-(ethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine is sourced from PubChem (CID 58688005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).