N-(4,6-dimethoxypyrimidin-2-yl)-N-[3-methoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]-N'-sulfocarbamimidate

C15H13F3N5O8S- — CID 100975562

IUPACN-(4,6-dimethoxypyrimidin-2-yl)-N-[3-methoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]-N'-sulfocarbamimidate
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)/p-1
InChIKeyADEYPLXOMWMQKO-UHFFFAOYSA-M
MW480.36 g/mol
LogP0.35
Rot. Bonds6

About N-(4,6-dimethoxypyrimidin-2-yl)-N-[3-methoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]-N'-sulfocarbamimidate

N-(4,6-dimethoxypyrimidin-2-yl)-N-[3-methoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]-N'-sulfocarbamimidate (PubChem CID 100975562) has the molecular formula C15H13F3N5O8S- and a molecular weight of 480.36 g/mol. Its IUPAC name is N-(4,6-dimethoxypyrimidin-2-yl)-N-[3-methoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]-N'-sulfocarbamimidate.

Molecular Properties

Compound NameN-(4,6-dimethoxypyrimidin-2-yl)-N-[3-methoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]-N'-sulfocarbamimidate
PubChem CID100975562
Molecular FormulaC15H13F3N5O8S-
Molecular Weight480.36 g/mol
Exact Mass480.04
IUPAC NameN-(4,6-dimethoxypyrimidin-2-yl)-N-[3-methoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]-N'-sulfocarbamimidate
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)/p-1
InChIKeyADEYPLXOMWMQKO-UHFFFAOYSA-M
XLogP0.35
TPSA176.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.36
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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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
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
(4,6-Dimethoxypyrimidin-2-yl)carbamoylsulfamoyl 6-(trifluoromethyl)pyridine-3-carboxylate
CID 23192915

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethoxypyrimidin-2-yl)-N-[3-methoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]-N'-sulfocarbamimidate?
The IUPAC name of N-(4,6-dimethoxypyrimidin-2-yl)-N-[3-methoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]-N'-sulfocarbamimidate (CID 100975562) is N-(4,6-dimethoxypyrimidin-2-yl)-N-[3-methoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]-N'-sulfocarbamimidate.
What is the SMILES notation for N-(4,6-dimethoxypyrimidin-2-yl)-N-[3-methoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]-N'-sulfocarbamimidate?
The canonical SMILES for N-(4,6-dimethoxypyrimidin-2-yl)-N-[3-methoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]-N'-sulfocarbamimidate 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 N-(4,6-dimethoxypyrimidin-2-yl)-N-[3-methoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]-N'-sulfocarbamimidate?
The InChIKey is ADEYPLXOMWMQKO-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of N-(4,6-dimethoxypyrimidin-2-yl)-N-[3-methoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]-N'-sulfocarbamimidate?
N-(4,6-dimethoxypyrimidin-2-yl)-N-[3-methoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]-N'-sulfocarbamimidate has a molecular weight of 480.36 g/mol, XLogP of 0.35, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethoxypyrimidin-2-yl)-N-[3-methoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]-N'-sulfocarbamimidate is sourced from PubChem (CID 100975562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).