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

C22H21BrN6O6S — CID 90997084

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

5-(4-bromophenyl)-4-[[furan-2-yl(methyl)sulfamoyl]amino]-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidine (PubChem CID 90997084) has the molecular formula C22H21BrN6O6S and a molecular weight of 577.42 g/mol. Its IUPAC name is 5-(4-bromophenyl)-4-[[furan-2-yl(methyl)sulfamoyl]amino]-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidine.

Molecular Properties

• Compound Name: 5-(4-bromophenyl)-4-[[furan-2-yl(methyl)sulfamoyl]amino]-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidine
• PubChem CID: 90997084
• Molecular Formula: C22H21BrN6O6S
• Molecular Weight: 577.42 g/mol
• Exact Mass: 576.04
• IUPAC Name: 5-(4-bromophenyl)-4-[[furan-2-yl(methyl)sulfamoyl]amino]-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidine
• SMILES: COc1cnc(OCCOc2ncnc(NS(=O)(=O)N(C)c3ccco3)c2-c2ccc(Br)cc2)nc1
• InChI: InChI=1S/C22H21BrN6O6S/c1-29(18-4-3-9-33-18)36(30,31)28-20-19(15-5-7-16(23)8-6-15)21(27-14-26-20)34-10-11-35-22-24-12-17(32-2)13-25-22/h3-9,12-14H,10-11H2,1-2H3,(H,26,27,28)
• InChIKey: SCCMBDIZRNGJIJ-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 141.80 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	577.42
LogP ≤ 5	3.55
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-[[furan-2-yl(methyl)sulfamoyl]amino]-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidine?

The IUPAC name of 5-(4-bromophenyl)-4-[[furan-2-yl(methyl)sulfamoyl]amino]-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidine (CID 90997084) is 5-(4-bromophenyl)-4-[[furan-2-yl(methyl)sulfamoyl]amino]-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidine.

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

The canonical SMILES for 5-(4-bromophenyl)-4-[[furan-2-yl(methyl)sulfamoyl]amino]-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidine is COc1cnc(OCCOc2ncnc(NS(=O)(=O)N(C)c3ccco3)c2-c2ccc(Br)cc2)nc1.

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

The InChIKey is SCCMBDIZRNGJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN6O6S/c1-29(18-4-3-9-33-18)36(30,31)28-20-19(15-5-7-16(23)8-6-15)21(27-14-26-20)34-10-11-35-22-24-12-17(32-2)13-25-22/h3-9,12-14H,10-11H2,1-2H3,(H,26,27,28).

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

5-(4-bromophenyl)-4-[[furan-2-yl(methyl)sulfamoyl]amino]-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidine has a molecular weight of 577.42 g/mol, XLogP of 3.55, 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-[[furan-2-yl(methyl)sulfamoyl]amino]-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidine is sourced from PubChem (CID 90997084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).