2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfonylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid

C14H12F3N5O7S — CID 141253947

IUPAC2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfonylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCOc1cc(OC)nc(NC(=O)S(=O)(=O)Nc2nc(C(F)(F)F)ccc2C(=O)O)n1
InChIInChI=1S/C14H12F3N5O7S/c1-28-8-5-9(29-2)20-12(19-8)21-13(25)30(26,27)22-10-6(11(23)24)3-4-7(18-10)14(15,16)17/h3-5H,1-2H3,(H,18,22)(H,23,24)(H,19,20,21,25)
InChIKeyIABSASLLFIQKQY-UHFFFAOYSA-N
MW451.34 g/mol
LogP1.58
Rot. Bonds6

About 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfonylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid

2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfonylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 141253947) has the molecular formula C14H12F3N5O7S and a molecular weight of 451.34 g/mol. Its IUPAC name is 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfonylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfonylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID141253947
Molecular FormulaC14H12F3N5O7S
Molecular Weight451.34 g/mol
Exact Mass451.04
IUPAC Name2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfonylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCOc1cc(OC)nc(NC(=O)S(=O)(=O)Nc2nc(C(F)(F)F)ccc2C(=O)O)n1
InChIInChI=1S/C14H12F3N5O7S/c1-28-8-5-9(29-2)20-12(19-8)21-13(25)30(26,27)22-10-6(11(23)24)3-4-7(18-10)14(15,16)17/h3-5H,1-2H3,(H,18,22)(H,23,24)(H,19,20,21,25)
InChIKeyIABSASLLFIQKQY-UHFFFAOYSA-N
XLogP1.58
TPSA169.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.34
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfonylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Flupyrsulfuron-methyl
CID 170354
Flupyrsulfuron
CID 132910
Methyl 2-[carbamoyl-(4,6-dimethoxypyrimidin-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboxylate
CID 100975558
Flupyrsulfuron-methyl sodium
CID 15764724
N-(4,6-dimethoxypyrimidin-2-yl)-N'-[[3-methoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]sulfonyl]carbamimidate
CID 9604449
3-Pyridinecarboxylic acid, 2-(((((4,6-dimethoxy-2-pyrimidinyl)amino)carbonyl)amino)sulfonyl)-6-(trifluoromethyl)-, methyl ester, sodium salt (1:1)
CID 44152368
2-[(4,6-Dimethoxypyrimidin-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 90730436
Methyl 2-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate
CID 18755510
2-[(4,6-Dimethoxypyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 18755521
Methyl 2-[(4,6-dimethoxy-2-pyridinyl)carbamoylsulfamoyl]-6-(trifluoromethyl)pyridine-3-carboxylate
CID 22008251
1-(4,6-Dimethoxypyrimidin-2-yl)-3-sulfonylurea;methyl 6-(trifluoromethyl)pyridine-3-carboxylate
CID 22274933
Methyl 2-[carbamoyl-(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]-6-(trifluoromethyl)pyridine-3-carboxylate
CID 23109792

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfonylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfonylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid (CID 141253947) is 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfonylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfonylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfonylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid is COc1cc(OC)nc(NC(=O)S(=O)(=O)Nc2nc(C(F)(F)F)ccc2C(=O)O)n1.
What is the InChIKey of 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfonylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is IABSASLLFIQKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5O7S/c1-28-8-5-9(29-2)20-12(19-8)21-13(25)30(26,27)22-10-6(11(23)24)3-4-7(18-10)14(15,16)17/h3-5H,1-2H3,(H,18,22)(H,23,24)(H,19,20,21,25).
What are the key properties of 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfonylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid?
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfonylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 451.34 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfonylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 141253947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).