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

C22H21BrN6O5S2 — CID 21041269

IUPAC5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine
SMILESCOc1cnc(OCCOc2ncnc(NS(=O)(=O)NCc3cccs3)c2-c2ccc(Br)cc2)nc1
InChIInChI=1S/C22H21BrN6O5S2/c1-32-17-11-24-22(25-12-17)34-9-8-33-21-19(15-4-6-16(23)7-5-15)20(26-14-27-21)29-36(30,31)28-13-18-3-2-10-35-18/h2-7,10-12,14,28H,8-9,13H2,1H3,(H,26,27,29)
InChIKeyUQLPXTNZEXIFKB-UHFFFAOYSA-N
MW593.49 g/mol
LogP3.67
Rot. Bonds12

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

5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine (PubChem CID 21041269) has the molecular formula C22H21BrN6O5S2 and a molecular weight of 593.49 g/mol. Its IUPAC name is 5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine
PubChem CID21041269
Molecular FormulaC22H21BrN6O5S2
Molecular Weight593.49 g/mol
Exact Mass592.02
IUPAC Name5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine
SMILESCOc1cnc(OCCOc2ncnc(NS(=O)(=O)NCc3cccs3)c2-c2ccc(Br)cc2)nc1
InChIInChI=1S/C22H21BrN6O5S2/c1-32-17-11-24-22(25-12-17)34-9-8-33-21-19(15-4-6-16(23)7-5-15)20(26-14-27-21)29-36(30,31)28-13-18-3-2-10-35-18/h2-7,10-12,14,28H,8-9,13H2,1H3,(H,26,27,29)
InChIKeyUQLPXTNZEXIFKB-UHFFFAOYSA-N
XLogP3.67
TPSA137.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.49
LogP ≤ 53.67
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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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine?
The IUPAC name of 5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine (CID 21041269) is 5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine.
What is the SMILES notation for 5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine?
The canonical SMILES for 5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine is COc1cnc(OCCOc2ncnc(NS(=O)(=O)NCc3cccs3)c2-c2ccc(Br)cc2)nc1.
What is the InChIKey of 5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine?
The InChIKey is UQLPXTNZEXIFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN6O5S2/c1-32-17-11-24-22(25-12-17)34-9-8-33-21-19(15-4-6-16(23)7-5-15)20(26-14-27-21)29-36(30,31)28-13-18-3-2-10-35-18/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-methoxypyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine?
5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine has a molecular weight of 593.49 g/mol, XLogP of 3.67, 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-methoxypyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine is sourced from PubChem (CID 21041269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).