4-[benzyl(methylsulfamoyl)amino]-5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidine

C24H22Br2N6O4S — CID 90773492

About 4-[benzyl(methylsulfamoyl)amino]-5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidine

4-[benzyl(methylsulfamoyl)amino]-5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidine (PubChem CID 90773492) has the molecular formula C24H22Br2N6O4S and a molecular weight of 650.35 g/mol. Its IUPAC name is 4-[benzyl(methylsulfamoyl)amino]-5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidine.

Molecular Properties

• Compound Name: 4-[benzyl(methylsulfamoyl)amino]-5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidine
• PubChem CID: 90773492
• Molecular Formula: C24H22Br2N6O4S
• Molecular Weight: 650.35 g/mol
• Exact Mass: 647.98
• IUPAC Name: 4-[benzyl(methylsulfamoyl)amino]-5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidine
• SMILES: CNS(=O)(=O)N(Cc1ccccc1)c1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
• InChI: InChI=1S/C24H22Br2N6O4S/c1-27-37(33,34)32(15-17-5-3-2-4-6-17)22-21(18-7-9-19(25)10-8-18)23(31-16-30-22)35-11-12-36-24-28-13-20(26)14-29-24/h2-10,13-14,16,27H,11-12,15H2,1H3
• InChIKey: TZIVRMGRRMGDMJ-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 119.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.35
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(methylsulfamoyl)amino]-5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidine?

The IUPAC name of 4-[benzyl(methylsulfamoyl)amino]-5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidine (CID 90773492) is 4-[benzyl(methylsulfamoyl)amino]-5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidine.

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

The canonical SMILES for 4-[benzyl(methylsulfamoyl)amino]-5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidine is CNS(=O)(=O)N(Cc1ccccc1)c1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1.

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

The InChIKey is TZIVRMGRRMGDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Br2N6O4S/c1-27-37(33,34)32(15-17-5-3-2-4-6-17)22-21(18-7-9-19(25)10-8-18)23(31-16-30-22)35-11-12-36-24-28-13-20(26)14-29-24/h2-10,13-14,16,27H,11-12,15H2,1H3.

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

4-[benzyl(methylsulfamoyl)amino]-5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidine has a molecular weight of 650.35 g/mol, XLogP of 4.39, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[benzyl(methylsulfamoyl)amino]-5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidine is sourced from PubChem (CID 90773492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).