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

C23H22BrN7O4S2 — CID 21041277

IUPAC5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine
SMILESCSc1cnc(OCCOc2ncnc(NS(=O)(=O)NCc3ccncc3)c2-c2ccc(Br)cc2)nc1
InChIInChI=1S/C23H22BrN7O4S2/c1-36-19-13-26-23(27-14-19)35-11-10-34-22-20(17-2-4-18(24)5-3-17)21(28-15-29-22)31-37(32,33)30-12-16-6-8-25-9-7-16/h2-9,13-15,30H,10-12H2,1H3,(H,28,29,31)
InChIKeyYGYFDJMNYJXNFZ-UHFFFAOYSA-N
MW604.51 g/mol
LogP3.72
Rot. Bonds12

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

5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine (PubChem CID 21041277) has the molecular formula C23H22BrN7O4S2 and a molecular weight of 604.51 g/mol. Its IUPAC name is 5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine
PubChem CID21041277
Molecular FormulaC23H22BrN7O4S2
Molecular Weight604.51 g/mol
Exact Mass603.04
IUPAC Name5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine
SMILESCSc1cnc(OCCOc2ncnc(NS(=O)(=O)NCc3ccncc3)c2-c2ccc(Br)cc2)nc1
InChIInChI=1S/C23H22BrN7O4S2/c1-36-19-13-26-23(27-14-19)35-11-10-34-22-20(17-2-4-18(24)5-3-17)21(28-15-29-22)31-37(32,33)30-12-16-6-8-25-9-7-16/h2-9,13-15,30H,10-12H2,1H3,(H,28,29,31)
InChIKeyYGYFDJMNYJXNFZ-UHFFFAOYSA-N
XLogP3.72
TPSA141.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.51
LogP ≤ 53.72
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
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-{6-[2-(5-Bromo-pyrimidin-2-yloxy)-ethoxy]-2-pyridin-2-yl-5-p-tolyl-pyrimidin-4-yl}-4-tert-butyl-benzenesulfonamide
CID 44381125
N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-amine
CID 71462320
(E)-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide
CID 9829478

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine?
The IUPAC name of 5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine (CID 21041277) is 5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine.
What is the SMILES notation for 5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine?
The canonical SMILES for 5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine is CSc1cnc(OCCOc2ncnc(NS(=O)(=O)NCc3ccncc3)c2-c2ccc(Br)cc2)nc1.
What is the InChIKey of 5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine?
The InChIKey is YGYFDJMNYJXNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN7O4S2/c1-36-19-13-26-23(27-14-19)35-11-10-34-22-20(17-2-4-18(24)5-3-17)21(28-15-29-22)31-37(32,33)30-12-16-6-8-25-9-7-16/h2-9,13-15,30H,10-12H2,1H3,(H,28,29,31).
What are the key properties of 5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine?
5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine has a molecular weight of 604.51 g/mol, XLogP of 3.72, 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-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine is sourced from PubChem (CID 21041277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).