1-(4,6-dimethoxypyrimidin-2-yl)-1-[[2-(2,2,2-trifluoroacetyl)pyrrol-1-yl]sulfamoyl]urea

C13H13F3N6O6S — CID 67618462

IUPAC1-(4,6-dimethoxypyrimidin-2-yl)-1-[[2-(2,2,2-trifluoroacetyl)pyrrol-1-yl]sulfamoyl]urea
SMILESCOc1cc(OC)nc(N(C(N)=O)S(=O)(=O)Nn2cccc2C(=O)C(F)(F)F)n1
InChIInChI=1S/C13H13F3N6O6S/c1-27-8-6-9(28-2)19-12(18-8)22(11(17)24)29(25,26)20-21-5-3-4-7(21)10(23)13(14,15)16/h3-6,20H,1-2H3,(H2,17,24)
InChIKeyGKHHMYQAXKMMTB-UHFFFAOYSA-N
MW438.34 g/mol
LogP0.41
Rot. Bonds7

About 1-(4,6-dimethoxypyrimidin-2-yl)-1-[[2-(2,2,2-trifluoroacetyl)pyrrol-1-yl]sulfamoyl]urea

1-(4,6-dimethoxypyrimidin-2-yl)-1-[[2-(2,2,2-trifluoroacetyl)pyrrol-1-yl]sulfamoyl]urea (PubChem CID 67618462) has the molecular formula C13H13F3N6O6S and a molecular weight of 438.34 g/mol. Its IUPAC name is 1-(4,6-dimethoxypyrimidin-2-yl)-1-[[2-(2,2,2-trifluoroacetyl)pyrrol-1-yl]sulfamoyl]urea.

Molecular Properties

Compound Name1-(4,6-dimethoxypyrimidin-2-yl)-1-[[2-(2,2,2-trifluoroacetyl)pyrrol-1-yl]sulfamoyl]urea
PubChem CID67618462
Molecular FormulaC13H13F3N6O6S
Molecular Weight438.34 g/mol
Exact Mass438.06
IUPAC Name1-(4,6-dimethoxypyrimidin-2-yl)-1-[[2-(2,2,2-trifluoroacetyl)pyrrol-1-yl]sulfamoyl]urea
SMILESCOc1cc(OC)nc(N(C(N)=O)S(=O)(=O)Nn2cccc2C(=O)C(F)(F)F)n1
InChIInChI=1S/C13H13F3N6O6S/c1-27-8-6-9(28-2)19-12(18-8)22(11(17)24)29(25,26)20-21-5-3-4-7(21)10(23)13(14,15)16/h3-6,20H,1-2H3,(H2,17,24)
InChIKeyGKHHMYQAXKMMTB-UHFFFAOYSA-N
XLogP0.41
TPSA158.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.34
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-1-[[2-(2,2,2-trifluoroacetyl)pyrrol-1-yl]sulfamoyl]urea?
The IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-1-[[2-(2,2,2-trifluoroacetyl)pyrrol-1-yl]sulfamoyl]urea (CID 67618462) is 1-(4,6-dimethoxypyrimidin-2-yl)-1-[[2-(2,2,2-trifluoroacetyl)pyrrol-1-yl]sulfamoyl]urea.
What is the SMILES notation for 1-(4,6-dimethoxypyrimidin-2-yl)-1-[[2-(2,2,2-trifluoroacetyl)pyrrol-1-yl]sulfamoyl]urea?
The canonical SMILES for 1-(4,6-dimethoxypyrimidin-2-yl)-1-[[2-(2,2,2-trifluoroacetyl)pyrrol-1-yl]sulfamoyl]urea is COc1cc(OC)nc(N(C(N)=O)S(=O)(=O)Nn2cccc2C(=O)C(F)(F)F)n1.
What is the InChIKey of 1-(4,6-dimethoxypyrimidin-2-yl)-1-[[2-(2,2,2-trifluoroacetyl)pyrrol-1-yl]sulfamoyl]urea?
The InChIKey is GKHHMYQAXKMMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N6O6S/c1-27-8-6-9(28-2)19-12(18-8)22(11(17)24)29(25,26)20-21-5-3-4-7(21)10(23)13(14,15)16/h3-6,20H,1-2H3,(H2,17,24).
What are the key properties of 1-(4,6-dimethoxypyrimidin-2-yl)-1-[[2-(2,2,2-trifluoroacetyl)pyrrol-1-yl]sulfamoyl]urea?
1-(4,6-dimethoxypyrimidin-2-yl)-1-[[2-(2,2,2-trifluoroacetyl)pyrrol-1-yl]sulfamoyl]urea has a molecular weight of 438.34 g/mol, XLogP of 0.41, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethoxypyrimidin-2-yl)-1-[[2-(2,2,2-trifluoroacetyl)pyrrol-1-yl]sulfamoyl]urea is sourced from PubChem (CID 67618462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).