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

C19H17Cl2N7O8S — CID 52914989

IUPAC4-amino-3,6-dichloropyridine-2-carboxylic acid;2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid
SMILESCOc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1.Nc1cc(Cl)nc(C(=O)O)c1Cl
InChIInChI=1S/C13H13N5O6S.C6H4Cl2N2O2/c1-7-14-11(17-13(15-7)24-2)16-12(21)18-25(22,23)9-6-4-3-5-8(9)10(19)20;7-3-1-2(9)4(8)5(10-3)6(11)12/h3-6H,1-2H3,(H,19,20)(H2,14,15,16,17,18,21);1H,(H2,9,10)(H,11,12)
InChIKeyYPAXNHFHSVJJIU-UHFFFAOYSA-N
MW574.36 g/mol
LogP2.07
Rot. Bonds6

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

4-amino-3,6-dichloropyridine-2-carboxylic acid;2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid (PubChem CID 52914989) has the molecular formula C19H17Cl2N7O8S and a molecular weight of 574.36 g/mol. Its IUPAC name is 4-amino-3,6-dichloropyridine-2-carboxylic acid;2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-amino-3,6-dichloropyridine-2-carboxylic acid;2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid
PubChem CID52914989
Molecular FormulaC19H17Cl2N7O8S
Molecular Weight574.36 g/mol
Exact Mass573.02
IUPAC Name4-amino-3,6-dichloropyridine-2-carboxylic acid;2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid
SMILESCOc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1.Nc1cc(Cl)nc(C(=O)O)c1Cl
InChIInChI=1S/C13H13N5O6S.C6H4Cl2N2O2/c1-7-14-11(17-13(15-7)24-2)16-12(21)18-25(22,23)9-6-4-3-5-8(9)10(19)20;7-3-1-2(9)4(8)5(10-3)6(11)12/h3-6H,1-2H3,(H,19,20)(H2,14,15,16,17,18,21);1H,(H2,9,10)(H,11,12)
InChIKeyYPAXNHFHSVJJIU-UHFFFAOYSA-N
XLogP2.07
TPSA236.68 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.36
LogP ≤ 52.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3,6-dichloropyridine-2-carboxylic acid;2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid?
The IUPAC name of 4-amino-3,6-dichloropyridine-2-carboxylic acid;2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid (CID 52914989) is 4-amino-3,6-dichloropyridine-2-carboxylic acid;2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid.
What is the SMILES notation for 4-amino-3,6-dichloropyridine-2-carboxylic acid;2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid?
The canonical SMILES for 4-amino-3,6-dichloropyridine-2-carboxylic acid;2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid is COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1.Nc1cc(Cl)nc(C(=O)O)c1Cl.
What is the InChIKey of 4-amino-3,6-dichloropyridine-2-carboxylic acid;2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid?
The InChIKey is YPAXNHFHSVJJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O6S.C6H4Cl2N2O2/c1-7-14-11(17-13(15-7)24-2)16-12(21)18-25(22,23)9-6-4-3-5-8(9)10(19)20;7-3-1-2(9)4(8)5(10-3)6(11)12/h3-6H,1-2H3,(H,19,20)(H2,14,15,16,17,18,21);1H,(H2,9,10)(H,11,12).
What are the key properties of 4-amino-3,6-dichloropyridine-2-carboxylic acid;2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid?
4-amino-3,6-dichloropyridine-2-carboxylic acid;2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid has a molecular weight of 574.36 g/mol, XLogP of 2.07, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,6-dichloropyridine-2-carboxylic acid;2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid is sourced from PubChem (CID 52914989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).