4-[[benzyl(methyl)sulfamoyl]amino]-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidine

C29H27BrN8O6S — CID 71455064

About 4-[[benzyl(methyl)sulfamoyl]amino]-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidine

4-[[benzyl(methyl)sulfamoyl]amino]-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidine (PubChem CID 71455064) has the molecular formula C29H27BrN8O6S and a molecular weight of 695.56 g/mol. Its IUPAC name is 4-[[benzyl(methyl)sulfamoyl]amino]-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidine.

Molecular Properties

• Compound Name: 4-[[benzyl(methyl)sulfamoyl]amino]-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidine
• PubChem CID: 71455064
• Molecular Formula: C29H27BrN8O6S
• Molecular Weight: 695.56 g/mol
• Exact Mass: 694.10
• IUPAC Name: 4-[[benzyl(methyl)sulfamoyl]amino]-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidine
• SMILES: COc1ccccc1Oc1c(NS(=O)(=O)N(C)Cc2ccccc2)nc(-c2ncccn2)nc1OCCOc1ncc(Br)cn1
• InChI: InChI=1S/C29H27BrN8O6S/c1-38(19-20-9-4-3-5-10-20)45(39,40)37-25-24(44-23-12-7-6-11-22(23)41-2)28(36-27(35-25)26-31-13-8-14-32-26)42-15-16-43-29-33-17-21(30)18-34-29/h3-14,17-18H,15-16,19H2,1-2H3,(H,35,36,37)
• InChIKey: UGJAKYVVBJWFEZ-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 163.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.56
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[benzyl(methyl)sulfamoyl]amino]-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidine?

The IUPAC name of 4-[[benzyl(methyl)sulfamoyl]amino]-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidine (CID 71455064) is 4-[[benzyl(methyl)sulfamoyl]amino]-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidine.

What is the SMILES notation for 4-[[benzyl(methyl)sulfamoyl]amino]-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidine?

The canonical SMILES for 4-[[benzyl(methyl)sulfamoyl]amino]-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidine is COc1ccccc1Oc1c(NS(=O)(=O)N(C)Cc2ccccc2)nc(-c2ncccn2)nc1OCCOc1ncc(Br)cn1.

What is the InChIKey of 4-[[benzyl(methyl)sulfamoyl]amino]-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidine?

The InChIKey is UGJAKYVVBJWFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrN8O6S/c1-38(19-20-9-4-3-5-10-20)45(39,40)37-25-24(44-23-12-7-6-11-22(23)41-2)28(36-27(35-25)26-31-13-8-14-32-26)42-15-16-43-29-33-17-21(30)18-34-29/h3-14,17-18H,15-16,19H2,1-2H3,(H,35,36,37).

What are the key properties of 4-[[benzyl(methyl)sulfamoyl]amino]-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidine?

4-[[benzyl(methyl)sulfamoyl]amino]-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidine has a molecular weight of 695.56 g/mol, XLogP of 4.53, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[benzyl(methyl)sulfamoyl]amino]-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidine is sourced from PubChem (CID 71455064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).