1-(4,6-dimethylpyrimidin-2-yl)-3-[2-(trifluoromethylsulfonyl)phenyl]sulfonylurea

C14H13F3N4O5S2 — CID 70515399

IUPAC1-(4,6-dimethylpyrimidin-2-yl)-3-[2-(trifluoromethylsulfonyl)phenyl]sulfonylurea
SMILESCc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2S(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C14H13F3N4O5S2/c1-8-7-9(2)19-12(18-8)20-13(22)21-28(25,26)11-6-4-3-5-10(11)27(23,24)14(15,16)17/h3-7H,1-2H3,(H2,18,19,20,21,22)
InChIKeyLTDFAGTZRDASBN-UHFFFAOYSA-N
MW438.41 g/mol
LogP1.90
Rot. Bonds4

About 1-(4,6-dimethylpyrimidin-2-yl)-3-[2-(trifluoromethylsulfonyl)phenyl]sulfonylurea

1-(4,6-dimethylpyrimidin-2-yl)-3-[2-(trifluoromethylsulfonyl)phenyl]sulfonylurea (PubChem CID 70515399) has the molecular formula C14H13F3N4O5S2 and a molecular weight of 438.41 g/mol. Its IUPAC name is 1-(4,6-dimethylpyrimidin-2-yl)-3-[2-(trifluoromethylsulfonyl)phenyl]sulfonylurea.

Molecular Properties

Compound Name1-(4,6-dimethylpyrimidin-2-yl)-3-[2-(trifluoromethylsulfonyl)phenyl]sulfonylurea
PubChem CID70515399
Molecular FormulaC14H13F3N4O5S2
Molecular Weight438.41 g/mol
Exact Mass438.03
IUPAC Name1-(4,6-dimethylpyrimidin-2-yl)-3-[2-(trifluoromethylsulfonyl)phenyl]sulfonylurea
SMILESCc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2S(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C14H13F3N4O5S2/c1-8-7-9(2)19-12(18-8)20-13(22)21-28(25,26)11-6-4-3-5-10(11)27(23,24)14(15,16)17/h3-7H,1-2H3,(H2,18,19,20,21,22)
InChIKeyLTDFAGTZRDASBN-UHFFFAOYSA-N
XLogP1.90
TPSA135.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-3-[2-(trifluoromethylsulfonyl)phenyl]sulfonylurea?
The IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-3-[2-(trifluoromethylsulfonyl)phenyl]sulfonylurea (CID 70515399) is 1-(4,6-dimethylpyrimidin-2-yl)-3-[2-(trifluoromethylsulfonyl)phenyl]sulfonylurea.
What is the SMILES notation for 1-(4,6-dimethylpyrimidin-2-yl)-3-[2-(trifluoromethylsulfonyl)phenyl]sulfonylurea?
The canonical SMILES for 1-(4,6-dimethylpyrimidin-2-yl)-3-[2-(trifluoromethylsulfonyl)phenyl]sulfonylurea is Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2S(=O)(=O)C(F)(F)F)n1.
What is the InChIKey of 1-(4,6-dimethylpyrimidin-2-yl)-3-[2-(trifluoromethylsulfonyl)phenyl]sulfonylurea?
The InChIKey is LTDFAGTZRDASBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O5S2/c1-8-7-9(2)19-12(18-8)20-13(22)21-28(25,26)11-6-4-3-5-10(11)27(23,24)14(15,16)17/h3-7H,1-2H3,(H2,18,19,20,21,22).
What are the key properties of 1-(4,6-dimethylpyrimidin-2-yl)-3-[2-(trifluoromethylsulfonyl)phenyl]sulfonylurea?
1-(4,6-dimethylpyrimidin-2-yl)-3-[2-(trifluoromethylsulfonyl)phenyl]sulfonylurea has a molecular weight of 438.41 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethylpyrimidin-2-yl)-3-[2-(trifluoromethylsulfonyl)phenyl]sulfonylurea is sourced from PubChem (CID 70515399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).