[(4,6-dimethoxypyrimidin-2-yl)-[3-methoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]sulfamic acid

C15H14F3N5O8S — CID 100975563

IUPAC[(4,6-dimethoxypyrimidin-2-yl)-[3-methoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]sulfamic acid
SMILESCOC(=O)c1ccc(C(F)(F)F)nc1N(C(=O)NS(=O)(=O)O)c1nc(OC)cc(OC)n1
InChIInChI=1S/C15H14F3N5O8S/c1-29-9-6-10(30-2)21-13(20-9)23(14(25)22-32(26,27)28)11-7(12(24)31-3)4-5-8(19-11)15(16,17)18/h4-6H,1-3H3,(H,22,25)(H,26,27,28)
InChIKeyADEYPLXOMWMQKO-UHFFFAOYSA-N
MW481.37 g/mol
LogP1.34
Rot. Bonds6

About [(4,6-dimethoxypyrimidin-2-yl)-[3-methoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]sulfamic acid

[(4,6-dimethoxypyrimidin-2-yl)-[3-methoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]sulfamic acid (PubChem CID 100975563) has the molecular formula C15H14F3N5O8S and a molecular weight of 481.37 g/mol. Its IUPAC name is [(4,6-dimethoxypyrimidin-2-yl)-[3-methoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]sulfamic acid.

Molecular Properties

Compound Name[(4,6-dimethoxypyrimidin-2-yl)-[3-methoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]sulfamic acid
PubChem CID100975563
Molecular FormulaC15H14F3N5O8S
Molecular Weight481.37 g/mol
Exact Mass481.05
IUPAC Name[(4,6-dimethoxypyrimidin-2-yl)-[3-methoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]sulfamic acid
SMILESCOC(=O)c1ccc(C(F)(F)F)nc1N(C(=O)NS(=O)(=O)O)c1nc(OC)cc(OC)n1
InChIInChI=1S/C15H14F3N5O8S/c1-29-9-6-10(30-2)21-13(20-9)23(14(25)22-32(26,27)28)11-7(12(24)31-3)4-5-8(19-11)15(16,17)18/h4-6H,1-3H3,(H,22,25)(H,26,27,28)
InChIKeyADEYPLXOMWMQKO-UHFFFAOYSA-N
XLogP1.34
TPSA170.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.37
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(4,6-dimethoxypyrimidin-2-yl)-[3-methoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]sulfamic acid with MolForge

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Related Compounds

methyl 2-[carbamoyl-(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]-6-(trifluoromethyl)pyridine-3-carboxylate
CID 23109792
methyl 2-(4-methoxy-N-methylanilino)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 71523844
methyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 46311111
2-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid
CID 23177681
methyl 2-(2-methylpropanoyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 166454638
methyl 2-(dimethylcarbamothioyloxy)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 54373048
methyl 2,6-dimethoxy-3-[(4-methoxyphenyl)sulfonylamino]pyridine-4-carboxylate
CID 21251115
propan-2-yl 2-(4-methoxy-N-methylanilino)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 71523888
ethyl 2-(4-methoxy-N-methylanilino)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 71523887
methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]benzoate
CID 13456603
sodium;hydride;methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-methylbenzoate;N-methylformamide
CID 173187465
sodium 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
CID 68587697

Frequently Asked Questions

What is the IUPAC name of [(4,6-dimethoxypyrimidin-2-yl)-[3-methoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]sulfamic acid?
The IUPAC name of [(4,6-dimethoxypyrimidin-2-yl)-[3-methoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]sulfamic acid (CID 100975563) is [(4,6-dimethoxypyrimidin-2-yl)-[3-methoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]sulfamic acid.
What is the SMILES notation for [(4,6-dimethoxypyrimidin-2-yl)-[3-methoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]sulfamic acid?
The canonical SMILES for [(4,6-dimethoxypyrimidin-2-yl)-[3-methoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]sulfamic acid is COC(=O)c1ccc(C(F)(F)F)nc1N(C(=O)NS(=O)(=O)O)c1nc(OC)cc(OC)n1.
What is the InChIKey of [(4,6-dimethoxypyrimidin-2-yl)-[3-methoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]sulfamic acid?
The InChIKey is ADEYPLXOMWMQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5O8S/c1-29-9-6-10(30-2)21-13(20-9)23(14(25)22-32(26,27)28)11-7(12(24)31-3)4-5-8(19-11)15(16,17)18/h4-6H,1-3H3,(H,22,25)(H,26,27,28).
What are the key properties of [(4,6-dimethoxypyrimidin-2-yl)-[3-methoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]sulfamic acid?
[(4,6-dimethoxypyrimidin-2-yl)-[3-methoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]sulfamic acid has a molecular weight of 481.37 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4,6-dimethoxypyrimidin-2-yl)-[3-methoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]sulfamic acid is sourced from PubChem (CID 100975563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).