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

C22H21BrN6O5S2 — CID 90751116

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

5-(4-bromophenyl)-4-[[furan-2-yl(methyl)sulfamoyl]amino]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine (PubChem CID 90751116) has the molecular formula C22H21BrN6O5S2 and a molecular weight of 593.49 g/mol. Its IUPAC name is 5-(4-bromophenyl)-4-[[furan-2-yl(methyl)sulfamoyl]amino]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine.

Molecular Properties

• Compound Name: 5-(4-bromophenyl)-4-[[furan-2-yl(methyl)sulfamoyl]amino]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine
• PubChem CID: 90751116
• Molecular Formula: C22H21BrN6O5S2
• Molecular Weight: 593.49 g/mol
• Exact Mass: 592.02
• IUPAC Name: 5-(4-bromophenyl)-4-[[furan-2-yl(methyl)sulfamoyl]amino]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine
• SMILES: CSc1cnc(OCCOc2ncnc(NS(=O)(=O)N(C)c3ccco3)c2-c2ccc(Br)cc2)nc1
• InChI: InChI=1S/C22H21BrN6O5S2/c1-29(18-4-3-9-32-18)36(30,31)28-20-19(15-5-7-16(23)8-6-15)21(27-14-26-20)33-10-11-34-22-24-12-17(35-2)13-25-22/h3-9,12-14H,10-11H2,1-2H3,(H,26,27,28)
• InChIKey: XYCFQJYVDREZPE-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 132.57 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	593.49
LogP ≤ 5	4.26
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-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine?

The IUPAC name of 5-(4-bromophenyl)-4-[[furan-2-yl(methyl)sulfamoyl]amino]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine (CID 90751116) is 5-(4-bromophenyl)-4-[[furan-2-yl(methyl)sulfamoyl]amino]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine.

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

The canonical SMILES for 5-(4-bromophenyl)-4-[[furan-2-yl(methyl)sulfamoyl]amino]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine is CSc1cnc(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-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine?

The InChIKey is XYCFQJYVDREZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN6O5S2/c1-29(18-4-3-9-32-18)36(30,31)28-20-19(15-5-7-16(23)8-6-15)21(27-14-26-20)33-10-11-34-22-24-12-17(35-2)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-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine?

5-(4-bromophenyl)-4-[[furan-2-yl(methyl)sulfamoyl]amino]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine has a molecular weight of 593.49 g/mol, XLogP of 4.26, 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-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine is sourced from PubChem (CID 90751116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).