5-(4-bromophenyl)-N-[(4-fluorophenyl)methylsulfamoyl]-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine

C24H22BrFN6O5S — CID 91459785

About 5-(4-bromophenyl)-N-[(4-fluorophenyl)methylsulfamoyl]-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine

5-(4-bromophenyl)-N-[(4-fluorophenyl)methylsulfamoyl]-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine (PubChem CID 91459785) has the molecular formula C24H22BrFN6O5S and a molecular weight of 605.45 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-[(4-fluorophenyl)methylsulfamoyl]-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-(4-bromophenyl)-N-[(4-fluorophenyl)methylsulfamoyl]-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
• PubChem CID: 91459785
• Molecular Formula: C24H22BrFN6O5S
• Molecular Weight: 605.45 g/mol
• Exact Mass: 604.05
• IUPAC Name: 5-(4-bromophenyl)-N-[(4-fluorophenyl)methylsulfamoyl]-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
• SMILES: COc1cnc(OCCOc2ncnc(NS(=O)(=O)NCc3ccc(F)cc3)c2-c2ccc(Br)cc2)nc1
• InChI: InChI=1S/C24H22BrFN6O5S/c1-35-20-13-27-24(28-14-20)37-11-10-36-23-21(17-4-6-18(25)7-5-17)22(29-15-30-23)32-38(33,34)31-12-16-2-8-19(26)9-3-16/h2-9,13-15,31H,10-12H2,1H3,(H,29,30,32)
• InChIKey: XEAZERSGWNZAOI-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 137.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.45
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
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 5-(4-bromophenyl)-N-[(4-fluorophenyl)methylsulfamoyl]-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?

The IUPAC name of 5-(4-bromophenyl)-N-[(4-fluorophenyl)methylsulfamoyl]-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine (CID 91459785) is 5-(4-bromophenyl)-N-[(4-fluorophenyl)methylsulfamoyl]-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine.

What is the SMILES notation for 5-(4-bromophenyl)-N-[(4-fluorophenyl)methylsulfamoyl]-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?

The canonical SMILES for 5-(4-bromophenyl)-N-[(4-fluorophenyl)methylsulfamoyl]-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine is COc1cnc(OCCOc2ncnc(NS(=O)(=O)NCc3ccc(F)cc3)c2-c2ccc(Br)cc2)nc1.

What is the InChIKey of 5-(4-bromophenyl)-N-[(4-fluorophenyl)methylsulfamoyl]-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?

The InChIKey is XEAZERSGWNZAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrFN6O5S/c1-35-20-13-27-24(28-14-20)37-11-10-36-23-21(17-4-6-18(25)7-5-17)22(29-15-30-23)32-38(33,34)31-12-16-2-8-19(26)9-3-16/h2-9,13-15,31H,10-12H2,1H3,(H,29,30,32).

What are the key properties of 5-(4-bromophenyl)-N-[(4-fluorophenyl)methylsulfamoyl]-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?

5-(4-bromophenyl)-N-[(4-fluorophenyl)methylsulfamoyl]-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine has a molecular weight of 605.45 g/mol, XLogP of 3.75, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-bromophenyl)-N-[(4-fluorophenyl)methylsulfamoyl]-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine is sourced from PubChem (CID 91459785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).