[2,4-dibromo-6-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate

C21H18Br2N4O5S — CID 5245394

About [2,4-dibromo-6-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate

[2,4-dibromo-6-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate (PubChem CID 5245394) has the molecular formula C21H18Br2N4O5S and a molecular weight of 598.27 g/mol. Its IUPAC name is [2,4-dibromo-6-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

• Compound Name: [2,4-dibromo-6-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate
• PubChem CID: 5245394
• Molecular Formula: C21H18Br2N4O5S
• Molecular Weight: 598.27 g/mol
• Exact Mass: 595.94
• IUPAC Name: [2,4-dibromo-6-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate
• SMILES: CC(=O)Oc1c(Br)cc(Br)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1
• InChI: InChI=1S/C21H18Br2N4O5S/c1-11-8-12(2)25-21(24-11)27-33(30,31)16-6-4-15(5-7-16)26-20(29)17-9-14(22)10-18(23)19(17)32-13(3)28/h4-10H,1-3H3,(H,26,29)(H,24,25,27)
• InChIKey: YBRKFKBQNLGODD-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 127.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.27
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-6-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate?

The IUPAC name of [2,4-dibromo-6-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate (CID 5245394) is [2,4-dibromo-6-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate.

What is the SMILES notation for [2,4-dibromo-6-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate?

The canonical SMILES for [2,4-dibromo-6-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate is CC(=O)Oc1c(Br)cc(Br)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1.

What is the InChIKey of [2,4-dibromo-6-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate?

The InChIKey is YBRKFKBQNLGODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Br2N4O5S/c1-11-8-12(2)25-21(24-11)27-33(30,31)16-6-4-15(5-7-16)26-20(29)17-9-14(22)10-18(23)19(17)32-13(3)28/h4-10H,1-3H3,(H,26,29)(H,24,25,27).

What are the key properties of [2,4-dibromo-6-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate?

[2,4-dibromo-6-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate has a molecular weight of 598.27 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-dibromo-6-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 5245394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).