4-amino-3,5,6-trichloropyridine-2-carboxylic acid;methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate

C20H18Cl3N7O8S — CID 137481744

About 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate

4-amino-3,5,6-trichloropyridine-2-carboxylic acid;methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate (PubChem CID 137481744) has the molecular formula C20H18Cl3N7O8S and a molecular weight of 622.83 g/mol. Its IUPAC name is 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate.

Molecular Properties

• Compound Name: 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
• PubChem CID: 137481744
• Molecular Formula: C20H18Cl3N7O8S
• Molecular Weight: 622.83 g/mol
• Exact Mass: 621.00
• IUPAC Name: 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
• SMILES: COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1.Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl
• InChI: InChI=1S/C14H15N5O6S.C6H3Cl3N2O2/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2;7-1-3(10)2(8)5(9)11-4(1)6(12)13/h4-7H,1-3H3,(H2,15,16,17,18,19,21);(H2,10,11)(H,12,13)
• InChIKey: LXDVKTMEFCDHCP-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 225.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.83
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate?

The IUPAC name of 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate (CID 137481744) is 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate.

What is the SMILES notation for 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate?

The canonical SMILES for 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1.Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl.

What is the InChIKey of 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate?

The InChIKey is LXDVKTMEFCDHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O6S.C6H3Cl3N2O2/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2;7-1-3(10)2(8)5(9)11-4(1)6(12)13/h4-7H,1-3H3,(H2,15,16,17,18,19,21);(H2,10,11)(H,12,13).

What are the key properties of 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate?

4-amino-3,5,6-trichloropyridine-2-carboxylic acid;methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate has a molecular weight of 622.83 g/mol, XLogP of 2.81, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate is sourced from PubChem (CID 137481744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).