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

C21H18Br2N6O4S2 — CID 21041261

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

5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine (PubChem CID 21041261) has the molecular formula C21H18Br2N6O4S2 and a molecular weight of 642.36 g/mol. Its IUPAC name is 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine
• PubChem CID: 21041261
• Molecular Formula: C21H18Br2N6O4S2
• Molecular Weight: 642.36 g/mol
• Exact Mass: 639.92
• IUPAC Name: 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine
• SMILES: O=S(=O)(NCc1cccs1)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
• InChI: InChI=1S/C21H18Br2N6O4S2/c22-15-5-3-14(4-6-15)18-19(29-35(30,31)28-12-17-2-1-9-34-17)26-13-27-20(18)32-7-8-33-21-24-10-16(23)11-25-21/h1-6,9-11,13,28H,7-8,12H2,(H,26,27,29)
• InChIKey: LEWSBXQAFZLWGQ-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 128.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.36
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine?

The IUPAC name of 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine (CID 21041261) is 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine.

What is the SMILES notation for 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine?

The canonical SMILES for 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine is O=S(=O)(NCc1cccs1)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1.

What is the InChIKey of 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine?

The InChIKey is LEWSBXQAFZLWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Br2N6O4S2/c22-15-5-3-14(4-6-15)18-19(29-35(30,31)28-12-17-2-1-9-34-17)26-13-27-20(18)32-7-8-33-21-24-10-16(23)11-25-21/h1-6,9-11,13,28H,7-8,12H2,(H,26,27,29).

What are the key properties of 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine?

5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine has a molecular weight of 642.36 g/mol, XLogP of 4.42, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine is sourced from PubChem (CID 21041261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).