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

C21H18BrClN6O4S2 — CID 90895542

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

4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)-6-[[methyl(thiophen-2-yl)sulfamoyl]amino]pyrimidine (PubChem CID 90895542) has the molecular formula C21H18BrClN6O4S2 and a molecular weight of 597.90 g/mol. Its IUPAC name is 4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)-6-[[methyl(thiophen-2-yl)sulfamoyl]amino]pyrimidine.

Molecular Properties

• Compound Name: 4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)-6-[[methyl(thiophen-2-yl)sulfamoyl]amino]pyrimidine
• PubChem CID: 90895542
• Molecular Formula: C21H18BrClN6O4S2
• Molecular Weight: 597.90 g/mol
• Exact Mass: 595.97
• IUPAC Name: 4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)-6-[[methyl(thiophen-2-yl)sulfamoyl]amino]pyrimidine
• SMILES: CN(c1cccs1)S(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C21H18BrClN6O4S2/c1-29(17-3-2-10-34-17)35(30,31)28-19-18(14-4-6-16(23)7-5-14)20(27-13-26-19)32-8-9-33-21-24-11-15(22)12-25-21/h2-7,10-13H,8-9H2,1H3,(H,26,27,28)
• InChIKey: DCNYMZHJYGMUAP-UHFFFAOYSA-N
• XLogP: 4.66
• 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	597.90
LogP ≤ 5	4.66
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 4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)-6-[[methyl(thiophen-2-yl)sulfamoyl]amino]pyrimidine?

The IUPAC name of 4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)-6-[[methyl(thiophen-2-yl)sulfamoyl]amino]pyrimidine (CID 90895542) is 4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)-6-[[methyl(thiophen-2-yl)sulfamoyl]amino]pyrimidine.

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

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

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

The InChIKey is DCNYMZHJYGMUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrClN6O4S2/c1-29(17-3-2-10-34-17)35(30,31)28-19-18(14-4-6-16(23)7-5-14)20(27-13-26-19)32-8-9-33-21-24-11-15(22)12-25-21/h2-7,10-13H,8-9H2,1H3,(H,26,27,28).

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

4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)-6-[[methyl(thiophen-2-yl)sulfamoyl]amino]pyrimidine has a molecular weight of 597.90 g/mol, XLogP of 4.66, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)-6-[[methyl(thiophen-2-yl)sulfamoyl]amino]pyrimidine is sourced from PubChem (CID 90895542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).