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

C21H18Br2N6O4S2 — CID 91068522

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

5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-[[methyl(thiophen-2-yl)sulfamoyl]amino]pyrimidine (PubChem CID 91068522) has the molecular formula C21H18Br2N6O4S2 and a molecular weight of 642.36 g/mol. Its IUPAC name is 5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-[[methyl(thiophen-2-yl)sulfamoyl]amino]pyrimidine.

Molecular Properties

• Compound Name: 5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-[[methyl(thiophen-2-yl)sulfamoyl]amino]pyrimidine
• PubChem CID: 91068522
• Molecular Formula: C21H18Br2N6O4S2
• Molecular Weight: 642.36 g/mol
• Exact Mass: 639.92
• IUPAC Name: 5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-[[methyl(thiophen-2-yl)sulfamoyl]amino]pyrimidine
• SMILES: CN(c1cccs1)S(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
• InChI: InChI=1S/C21H18Br2N6O4S2/c1-29(17-3-2-10-34-17)35(30,31)28-19-18(14-4-6-15(22)7-5-14)20(27-13-26-19)32-8-9-33-21-24-11-16(23)12-25-21/h2-7,10-13H,8-9H2,1H3,(H,26,27,28)
• InChIKey: ZLDJCOJFGRLYDN-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 119.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.36
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
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)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-[[methyl(thiophen-2-yl)sulfamoyl]amino]pyrimidine?

The IUPAC name of 5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-[[methyl(thiophen-2-yl)sulfamoyl]amino]pyrimidine (CID 91068522) is 5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-[[methyl(thiophen-2-yl)sulfamoyl]amino]pyrimidine.

What is the SMILES notation for 5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-[[methyl(thiophen-2-yl)sulfamoyl]amino]pyrimidine?

The canonical SMILES for 5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-[[methyl(thiophen-2-yl)sulfamoyl]amino]pyrimidine is CN(c1cccs1)S(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1.

What is the InChIKey of 5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-[[methyl(thiophen-2-yl)sulfamoyl]amino]pyrimidine?

The InChIKey is ZLDJCOJFGRLYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Br2N6O4S2/c1-29(17-3-2-10-34-17)35(30,31)28-19-18(14-4-6-15(22)7-5-14)20(27-13-26-19)32-8-9-33-21-24-11-16(23)12-25-21/h2-7,10-13H,8-9H2,1H3,(H,26,27,28).

What are the key properties of 5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-[[methyl(thiophen-2-yl)sulfamoyl]amino]pyrimidine?

5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-[[methyl(thiophen-2-yl)sulfamoyl]amino]pyrimidine has a molecular weight of 642.36 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-[[methyl(thiophen-2-yl)sulfamoyl]amino]pyrimidine is sourced from PubChem (CID 91068522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).