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

C24H22BrFN6O4S2 — CID 91589579

IUPAC5-(4-bromophenyl)-N-[(4-fluorophenyl)methylsulfamoyl]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
SMILESCSc1cnc(OCCOc2ncnc(NS(=O)(=O)NCc3ccc(F)cc3)c2-c2ccc(Br)cc2)nc1
InChIInChI=1S/C24H22BrFN6O4S2/c1-37-20-13-27-24(28-14-20)36-11-10-35-23-21(17-4-6-18(25)7-5-17)22(29-15-30-23)32-38(33,34)31-12-16-2-8-19(26)9-3-16/h2-9,13-15,31H,10-12H2,1H3,(H,29,30,32)
InChIKeyXCXIAHYBXGRHSR-UHFFFAOYSA-N
MW621.51 g/mol
LogP4.46
Rot. Bonds12

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

5-(4-bromophenyl)-N-[(4-fluorophenyl)methylsulfamoyl]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine (PubChem CID 91589579) has the molecular formula C24H22BrFN6O4S2 and a molecular weight of 621.51 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-[(4-fluorophenyl)methylsulfamoyl]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-bromophenyl)-N-[(4-fluorophenyl)methylsulfamoyl]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
PubChem CID91589579
Molecular FormulaC24H22BrFN6O4S2
Molecular Weight621.51 g/mol
Exact Mass620.03
IUPAC Name5-(4-bromophenyl)-N-[(4-fluorophenyl)methylsulfamoyl]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
SMILESCSc1cnc(OCCOc2ncnc(NS(=O)(=O)NCc3ccc(F)cc3)c2-c2ccc(Br)cc2)nc1
InChIInChI=1S/C24H22BrFN6O4S2/c1-37-20-13-27-24(28-14-20)36-11-10-35-23-21(17-4-6-18(25)7-5-17)22(29-15-30-23)32-38(33,34)31-12-16-2-8-19(26)9-3-16/h2-9,13-15,31H,10-12H2,1H3,(H,29,30,32)
InChIKeyXCXIAHYBXGRHSR-UHFFFAOYSA-N
XLogP4.46
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.51
LogP ≤ 54.46
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
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
N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-(2-methylbutan-2-yl)benzenesulfonamide
CID 44342061

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-N-[(4-fluorophenyl)methylsulfamoyl]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?
The IUPAC name of 5-(4-bromophenyl)-N-[(4-fluorophenyl)methylsulfamoyl]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine (CID 91589579) is 5-(4-bromophenyl)-N-[(4-fluorophenyl)methylsulfamoyl]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine.
What is the SMILES notation for 5-(4-bromophenyl)-N-[(4-fluorophenyl)methylsulfamoyl]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?
The canonical SMILES for 5-(4-bromophenyl)-N-[(4-fluorophenyl)methylsulfamoyl]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine is CSc1cnc(OCCOc2ncnc(NS(=O)(=O)NCc3ccc(F)cc3)c2-c2ccc(Br)cc2)nc1.
What is the InChIKey of 5-(4-bromophenyl)-N-[(4-fluorophenyl)methylsulfamoyl]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?
The InChIKey is XCXIAHYBXGRHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrFN6O4S2/c1-37-20-13-27-24(28-14-20)36-11-10-35-23-21(17-4-6-18(25)7-5-17)22(29-15-30-23)32-38(33,34)31-12-16-2-8-19(26)9-3-16/h2-9,13-15,31H,10-12H2,1H3,(H,29,30,32).
What are the key properties of 5-(4-bromophenyl)-N-[(4-fluorophenyl)methylsulfamoyl]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?
5-(4-bromophenyl)-N-[(4-fluorophenyl)methylsulfamoyl]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine has a molecular weight of 621.51 g/mol, XLogP of 4.46, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-N-[(4-fluorophenyl)methylsulfamoyl]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine is sourced from PubChem (CID 91589579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).