5-(4-bromophenyl)-4-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-6-[[methyl(thiophen-2-yl)sulfamoyl]amino]pyrimidine

C22H21BrN6O5S2 — CID 91433710

IUPAC5-(4-bromophenyl)-4-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-6-[[methyl(thiophen-2-yl)sulfamoyl]amino]pyrimidine
SMILESCOc1cnc(OCCOc2ncnc(NS(=O)(=O)N(C)c3cccs3)c2-c2ccc(Br)cc2)nc1
InChIInChI=1S/C22H21BrN6O5S2/c1-29(18-4-3-11-35-18)36(30,31)28-20-19(15-5-7-16(23)8-6-15)21(27-14-26-20)33-9-10-34-22-24-12-17(32-2)13-25-22/h3-8,11-14H,9-10H2,1-2H3,(H,26,27,28)
InChIKeyGRMNNBBUDDGUJW-UHFFFAOYSA-N
MW593.49 g/mol
LogP4.02
Rot. Bonds11

About 5-(4-bromophenyl)-4-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-6-[[methyl(thiophen-2-yl)sulfamoyl]amino]pyrimidine

5-(4-bromophenyl)-4-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-6-[[methyl(thiophen-2-yl)sulfamoyl]amino]pyrimidine (PubChem CID 91433710) has the molecular formula C22H21BrN6O5S2 and a molecular weight of 593.49 g/mol. Its IUPAC name is 5-(4-bromophenyl)-4-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-6-[[methyl(thiophen-2-yl)sulfamoyl]amino]pyrimidine.

Molecular Properties

Compound Name5-(4-bromophenyl)-4-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-6-[[methyl(thiophen-2-yl)sulfamoyl]amino]pyrimidine
PubChem CID91433710
Molecular FormulaC22H21BrN6O5S2
Molecular Weight593.49 g/mol
Exact Mass592.02
IUPAC Name5-(4-bromophenyl)-4-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-6-[[methyl(thiophen-2-yl)sulfamoyl]amino]pyrimidine
SMILESCOc1cnc(OCCOc2ncnc(NS(=O)(=O)N(C)c3cccs3)c2-c2ccc(Br)cc2)nc1
InChIInChI=1S/C22H21BrN6O5S2/c1-29(18-4-3-11-35-18)36(30,31)28-20-19(15-5-7-16(23)8-6-15)21(27-14-26-20)33-9-10-34-22-24-12-17(32-2)13-25-22/h3-8,11-14H,9-10H2,1-2H3,(H,26,27,28)
InChIKeyGRMNNBBUDDGUJW-UHFFFAOYSA-N
XLogP4.02
TPSA128.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.49
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

5-(4-bromophenyl)-N-(2-methoxyethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
CID 11757759
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
Thiophene-2-sulfonic acid {6-[2-(5-bromo-pyrimidin-2-yloxy)-ethoxy]-5-p-tolyl-pyrimidin-4-yl}-amide
CID 11017071
5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine
CID 21041273
5-(4-bromophenyl)-N-(methylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
CID 21041288
N-{6-[2-(5-Bromo-pyrimidin-2-yloxy)-ethoxy]-2-thiophen-2-yl-5-p-tolyl-pyrimidin-4-yl}-4-tert-butyl-benzenesulfonamide
CID 44380952
N-(benzylsulfamoyl)-5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
CID 9895004
(E)-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-2-thiophen-2-ylethenesulfonamide
CID 10144705
5-(4-bromophenyl)-N-(2-methoxyethylsulfamoyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
CID 10460341

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-4-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-6-[[methyl(thiophen-2-yl)sulfamoyl]amino]pyrimidine?
The IUPAC name of 5-(4-bromophenyl)-4-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-6-[[methyl(thiophen-2-yl)sulfamoyl]amino]pyrimidine (CID 91433710) is 5-(4-bromophenyl)-4-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-6-[[methyl(thiophen-2-yl)sulfamoyl]amino]pyrimidine.
What is the SMILES notation for 5-(4-bromophenyl)-4-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-6-[[methyl(thiophen-2-yl)sulfamoyl]amino]pyrimidine?
The canonical SMILES for 5-(4-bromophenyl)-4-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-6-[[methyl(thiophen-2-yl)sulfamoyl]amino]pyrimidine is COc1cnc(OCCOc2ncnc(NS(=O)(=O)N(C)c3cccs3)c2-c2ccc(Br)cc2)nc1.
What is the InChIKey of 5-(4-bromophenyl)-4-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-6-[[methyl(thiophen-2-yl)sulfamoyl]amino]pyrimidine?
The InChIKey is GRMNNBBUDDGUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN6O5S2/c1-29(18-4-3-11-35-18)36(30,31)28-20-19(15-5-7-16(23)8-6-15)21(27-14-26-20)33-9-10-34-22-24-12-17(32-2)13-25-22/h3-8,11-14H,9-10H2,1-2H3,(H,26,27,28).
What are the key properties of 5-(4-bromophenyl)-4-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-6-[[methyl(thiophen-2-yl)sulfamoyl]amino]pyrimidine?
5-(4-bromophenyl)-4-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-6-[[methyl(thiophen-2-yl)sulfamoyl]amino]pyrimidine has a molecular weight of 593.49 g/mol, XLogP of 4.02, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-4-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-6-[[methyl(thiophen-2-yl)sulfamoyl]amino]pyrimidine is sourced from PubChem (CID 91433710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).