1-(4,6-dimethoxypyrimidin-2-yl)-3-sulfonylurea;methyl 6-(trifluoromethyl)pyridine-3-carboxylate

C15H14F3N5O7S — CID 22274933

IUPAC1-(4,6-dimethoxypyrimidin-2-yl)-3-sulfonylurea;methyl 6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(F)(F)F)nc1.COc1cc(OC)nc(NC(=O)N=S(=O)=O)n1
InChIInChI=1S/C8H6F3NO2.C7H8N4O5S/c1-14-7(13)5-2-3-6(12-4-5)8(9,10)11;1-15-4-3-5(16-2)9-6(8-4)10-7(12)11-17(13)14/h2-4H,1H3;3H,1-2H3,(H,8,9,10,12)
InChIKeyFHAQJOUFQJGJSS-UHFFFAOYSA-N
MW465.37 g/mol
LogP1.98
Rot. Bonds4

About 1-(4,6-dimethoxypyrimidin-2-yl)-3-sulfonylurea;methyl 6-(trifluoromethyl)pyridine-3-carboxylate

1-(4,6-dimethoxypyrimidin-2-yl)-3-sulfonylurea;methyl 6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 22274933) has the molecular formula C15H14F3N5O7S and a molecular weight of 465.37 g/mol. Its IUPAC name is 1-(4,6-dimethoxypyrimidin-2-yl)-3-sulfonylurea;methyl 6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name1-(4,6-dimethoxypyrimidin-2-yl)-3-sulfonylurea;methyl 6-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID22274933
Molecular FormulaC15H14F3N5O7S
Molecular Weight465.37 g/mol
Exact Mass465.06
IUPAC Name1-(4,6-dimethoxypyrimidin-2-yl)-3-sulfonylurea;methyl 6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(F)(F)F)nc1.COc1cc(OC)nc(NC(=O)N=S(=O)=O)n1
InChIInChI=1S/C8H6F3NO2.C7H8N4O5S/c1-14-7(13)5-2-3-6(12-4-5)8(9,10)11;1-15-4-3-5(16-2)9-6(8-4)10-7(12)11-17(13)14/h2-4H,1H3;3H,1-2H3,(H,8,9,10,12)
InChIKeyFHAQJOUFQJGJSS-UHFFFAOYSA-N
XLogP1.98
TPSA159.03 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.37
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-3-sulfonylurea;methyl 6-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-3-sulfonylurea;methyl 6-(trifluoromethyl)pyridine-3-carboxylate (CID 22274933) is 1-(4,6-dimethoxypyrimidin-2-yl)-3-sulfonylurea;methyl 6-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for 1-(4,6-dimethoxypyrimidin-2-yl)-3-sulfonylurea;methyl 6-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for 1-(4,6-dimethoxypyrimidin-2-yl)-3-sulfonylurea;methyl 6-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1ccc(C(F)(F)F)nc1.COc1cc(OC)nc(NC(=O)N=S(=O)=O)n1.
What is the InChIKey of 1-(4,6-dimethoxypyrimidin-2-yl)-3-sulfonylurea;methyl 6-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is FHAQJOUFQJGJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO2.C7H8N4O5S/c1-14-7(13)5-2-3-6(12-4-5)8(9,10)11;1-15-4-3-5(16-2)9-6(8-4)10-7(12)11-17(13)14/h2-4H,1H3;3H,1-2H3,(H,8,9,10,12).
What are the key properties of 1-(4,6-dimethoxypyrimidin-2-yl)-3-sulfonylurea;methyl 6-(trifluoromethyl)pyridine-3-carboxylate?
1-(4,6-dimethoxypyrimidin-2-yl)-3-sulfonylurea;methyl 6-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 465.37 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethoxypyrimidin-2-yl)-3-sulfonylurea;methyl 6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 22274933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).