(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl 6-(trifluoromethyl)pyridine-3-carboxylate

C14H12F3N5O7S — CID 23192915

IUPAC(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl 6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)OC(=O)c2ccc(C(F)(F)F)nc2)n1
InChIInChI=1S/C14H12F3N5O7S/c1-27-9-5-10(28-2)20-12(19-9)21-13(24)22-30(25,26)29-11(23)7-3-4-8(18-6-7)14(15,16)17/h3-6H,1-2H3,(H2,19,20,21,22,24)
InChIKeyUBHJJUHWOSPZKD-UHFFFAOYSA-N
MW451.34 g/mol
LogP1.13
Rot. Bonds6

About (4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl 6-(trifluoromethyl)pyridine-3-carboxylate

(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl 6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 23192915) has the molecular formula C14H12F3N5O7S and a molecular weight of 451.34 g/mol. Its IUPAC name is (4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl 6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl 6-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID23192915
Molecular FormulaC14H12F3N5O7S
Molecular Weight451.34 g/mol
Exact Mass451.04
IUPAC Name(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl 6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)OC(=O)c2ccc(C(F)(F)F)nc2)n1
InChIInChI=1S/C14H12F3N5O7S/c1-27-9-5-10(28-2)20-12(19-9)21-13(24)22-30(25,26)29-11(23)7-3-4-8(18-6-7)14(15,16)17/h3-6H,1-2H3,(H2,19,20,21,22,24)
InChIKeyUBHJJUHWOSPZKD-UHFFFAOYSA-N
XLogP1.13
TPSA158.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.34
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl 6-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of (4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl 6-(trifluoromethyl)pyridine-3-carboxylate (CID 23192915) is (4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl 6-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for (4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl 6-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for (4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl 6-(trifluoromethyl)pyridine-3-carboxylate is COc1cc(OC)nc(NC(=O)NS(=O)(=O)OC(=O)c2ccc(C(F)(F)F)nc2)n1.
What is the InChIKey of (4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl 6-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is UBHJJUHWOSPZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5O7S/c1-27-9-5-10(28-2)20-12(19-9)21-13(24)22-30(25,26)29-11(23)7-3-4-8(18-6-7)14(15,16)17/h3-6H,1-2H3,(H2,19,20,21,22,24).
What are the key properties of (4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl 6-(trifluoromethyl)pyridine-3-carboxylate?
(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl 6-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 451.34 g/mol, XLogP of 1.13, 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)carbamoylsulfamoyl 6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 23192915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).