1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(2,2,2-trifluoroethyl)phenyl]sulfonylurea

C15H15F3N4O5S — CID 70509413

IUPAC1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(2,2,2-trifluoroethyl)phenyl]sulfonylurea
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ccccc2CC(F)(F)F)n1
InChIInChI=1S/C15H15F3N4O5S/c1-26-11-7-12(27-2)20-13(19-11)21-14(23)22-28(24,25)10-6-4-3-5-9(10)8-15(16,17)18/h3-7H,8H2,1-2H3,(H2,19,20,21,22,23)
InChIKeyPLPXEZOGAGNFRP-UHFFFAOYSA-N
MW420.37 g/mol
LogP2.11
Rot. Bonds6

About 1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(2,2,2-trifluoroethyl)phenyl]sulfonylurea

1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(2,2,2-trifluoroethyl)phenyl]sulfonylurea (PubChem CID 70509413) has the molecular formula C15H15F3N4O5S and a molecular weight of 420.37 g/mol. Its IUPAC name is 1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(2,2,2-trifluoroethyl)phenyl]sulfonylurea.

Molecular Properties

Compound Name1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(2,2,2-trifluoroethyl)phenyl]sulfonylurea
PubChem CID70509413
Molecular FormulaC15H15F3N4O5S
Molecular Weight420.37 g/mol
Exact Mass420.07
IUPAC Name1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(2,2,2-trifluoroethyl)phenyl]sulfonylurea
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ccccc2CC(F)(F)F)n1
InChIInChI=1S/C15H15F3N4O5S/c1-26-11-7-12(27-2)20-13(19-11)21-14(23)22-28(24,25)10-6-4-3-5-9(10)8-15(16,17)18/h3-7H,8H2,1-2H3,(H2,19,20,21,22,23)
InChIKeyPLPXEZOGAGNFRP-UHFFFAOYSA-N
XLogP2.11
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.37
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(2,2,2-trifluoroethyl)phenyl]sulfonylurea?
The IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(2,2,2-trifluoroethyl)phenyl]sulfonylurea (CID 70509413) is 1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(2,2,2-trifluoroethyl)phenyl]sulfonylurea.
What is the SMILES notation for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(2,2,2-trifluoroethyl)phenyl]sulfonylurea?
The canonical SMILES for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(2,2,2-trifluoroethyl)phenyl]sulfonylurea is COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ccccc2CC(F)(F)F)n1.
What is the InChIKey of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(2,2,2-trifluoroethyl)phenyl]sulfonylurea?
The InChIKey is PLPXEZOGAGNFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O5S/c1-26-11-7-12(27-2)20-13(19-11)21-14(23)22-28(24,25)10-6-4-3-5-9(10)8-15(16,17)18/h3-7H,8H2,1-2H3,(H2,19,20,21,22,23).
What are the key properties of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(2,2,2-trifluoroethyl)phenyl]sulfonylurea?
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(2,2,2-trifluoroethyl)phenyl]sulfonylurea has a molecular weight of 420.37 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(2,2,2-trifluoroethyl)phenyl]sulfonylurea is sourced from PubChem (CID 70509413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).