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

C22H21BrN6O4S3 — CID 90969155

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

5-(4-bromophenyl)-4-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-6-[[methyl(thiophen-2-yl)sulfamoyl]amino]pyrimidine (PubChem CID 90969155) has the molecular formula C22H21BrN6O4S3 and a molecular weight of 609.55 g/mol. Its IUPAC name is 5-(4-bromophenyl)-4-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-6-[[methyl(thiophen-2-yl)sulfamoyl]amino]pyrimidine.

Molecular Properties

• Compound Name: 5-(4-bromophenyl)-4-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-6-[[methyl(thiophen-2-yl)sulfamoyl]amino]pyrimidine
• PubChem CID: 90969155
• Molecular Formula: C22H21BrN6O4S3
• Molecular Weight: 609.55 g/mol
• Exact Mass: 608.00
• IUPAC Name: 5-(4-bromophenyl)-4-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-6-[[methyl(thiophen-2-yl)sulfamoyl]amino]pyrimidine
• SMILES: CSc1cnc(OCCOc2ncnc(NS(=O)(=O)N(C)c3cccs3)c2-c2ccc(Br)cc2)nc1
• InChI: InChI=1S/C22H21BrN6O4S3/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)32-9-10-33-22-24-12-17(34-2)13-25-22/h3-8,11-14H,9-10H2,1-2H3,(H,26,27,28)
• InChIKey: MIZAELWUKAHOEP-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 119.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.55
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-methylsulfanylpyrimidin-2-yl)oxyethoxy]-6-[[methyl(thiophen-2-yl)sulfamoyl]amino]pyrimidine?

The IUPAC name of 5-(4-bromophenyl)-4-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-6-[[methyl(thiophen-2-yl)sulfamoyl]amino]pyrimidine (CID 90969155) is 5-(4-bromophenyl)-4-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-6-[[methyl(thiophen-2-yl)sulfamoyl]amino]pyrimidine.

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

The canonical SMILES for 5-(4-bromophenyl)-4-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-6-[[methyl(thiophen-2-yl)sulfamoyl]amino]pyrimidine is CSc1cnc(OCCOc2ncnc(NS(=O)(=O)N(C)c3cccs3)c2-c2ccc(Br)cc2)nc1.

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

The InChIKey is MIZAELWUKAHOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN6O4S3/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)32-9-10-33-22-24-12-17(34-2)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-methylsulfanylpyrimidin-2-yl)oxyethoxy]-6-[[methyl(thiophen-2-yl)sulfamoyl]amino]pyrimidine?

5-(4-bromophenyl)-4-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-6-[[methyl(thiophen-2-yl)sulfamoyl]amino]pyrimidine has a molecular weight of 609.55 g/mol, XLogP of 4.73, 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-methylsulfanylpyrimidin-2-yl)oxyethoxy]-6-[[methyl(thiophen-2-yl)sulfamoyl]amino]pyrimidine is sourced from PubChem (CID 90969155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).