5-(4-bromophenyl)-4-[[methyl(pyridin-3-yl)sulfamoyl]amino]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine

C23H22BrN7O4S2 — CID 90936914

About 5-(4-bromophenyl)-4-[[methyl(pyridin-3-yl)sulfamoyl]amino]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine

5-(4-bromophenyl)-4-[[methyl(pyridin-3-yl)sulfamoyl]amino]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine (PubChem CID 90936914) has the molecular formula C23H22BrN7O4S2 and a molecular weight of 604.51 g/mol. Its IUPAC name is 5-(4-bromophenyl)-4-[[methyl(pyridin-3-yl)sulfamoyl]amino]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine.

Molecular Properties

• Compound Name: 5-(4-bromophenyl)-4-[[methyl(pyridin-3-yl)sulfamoyl]amino]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine
• PubChem CID: 90936914
• Molecular Formula: C23H22BrN7O4S2
• Molecular Weight: 604.51 g/mol
• Exact Mass: 603.04
• IUPAC Name: 5-(4-bromophenyl)-4-[[methyl(pyridin-3-yl)sulfamoyl]amino]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine
• SMILES: CSc1cnc(OCCOc2ncnc(NS(=O)(=O)N(C)c3cccnc3)c2-c2ccc(Br)cc2)nc1
• InChI: InChI=1S/C23H22BrN7O4S2/c1-31(18-4-3-9-25-12-18)37(32,33)30-21-20(16-5-7-17(24)8-6-16)22(29-15-28-21)34-10-11-35-23-26-13-19(36-2)14-27-23/h3-9,12-15H,10-11H2,1-2H3,(H,28,29,30)
• InChIKey: WTEIMXRBTNAONF-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 132.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.51
LogP ≤ 5	4.06
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-[[methyl(pyridin-3-yl)sulfamoyl]amino]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine?

The IUPAC name of 5-(4-bromophenyl)-4-[[methyl(pyridin-3-yl)sulfamoyl]amino]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine (CID 90936914) is 5-(4-bromophenyl)-4-[[methyl(pyridin-3-yl)sulfamoyl]amino]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine.

What is the SMILES notation for 5-(4-bromophenyl)-4-[[methyl(pyridin-3-yl)sulfamoyl]amino]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine?

The canonical SMILES for 5-(4-bromophenyl)-4-[[methyl(pyridin-3-yl)sulfamoyl]amino]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine is CSc1cnc(OCCOc2ncnc(NS(=O)(=O)N(C)c3cccnc3)c2-c2ccc(Br)cc2)nc1.

What is the InChIKey of 5-(4-bromophenyl)-4-[[methyl(pyridin-3-yl)sulfamoyl]amino]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine?

The InChIKey is WTEIMXRBTNAONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN7O4S2/c1-31(18-4-3-9-25-12-18)37(32,33)30-21-20(16-5-7-17(24)8-6-16)22(29-15-28-21)34-10-11-35-23-26-13-19(36-2)14-27-23/h3-9,12-15H,10-11H2,1-2H3,(H,28,29,30).

What are the key properties of 5-(4-bromophenyl)-4-[[methyl(pyridin-3-yl)sulfamoyl]amino]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine?

5-(4-bromophenyl)-4-[[methyl(pyridin-3-yl)sulfamoyl]amino]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine has a molecular weight of 604.51 g/mol, XLogP of 4.06, 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-[[methyl(pyridin-3-yl)sulfamoyl]amino]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine is sourced from PubChem (CID 90936914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).