[2-(2,6-difluoroanilino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate

C17H15F2N5O3 — CID 8818066

IUPAC[2-(2,6-difluoroanilino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
SMILESCc1nc2ncnn2c(C)c1CC(=O)OCC(=O)Nc1c(F)cccc1F
InChIInChI=1S/C17H15F2N5O3/c1-9-11(10(2)24-17(22-9)20-8-21-24)6-15(26)27-7-14(25)23-16-12(18)4-3-5-13(16)19/h3-5,8H,6-7H2,1-2H3,(H,23,25)
InChIKeyGKXKJQDMHXKZIS-UHFFFAOYSA-N
MW375.34 g/mol
LogP1.74
Rot. Bonds5

About [2-(2,6-difluoroanilino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate

[2-(2,6-difluoroanilino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate (PubChem CID 8818066) has the molecular formula C17H15F2N5O3 and a molecular weight of 375.34 g/mol. Its IUPAC name is [2-(2,6-difluoroanilino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate.

Molecular Properties

Compound Name[2-(2,6-difluoroanilino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
PubChem CID8818066
Molecular FormulaC17H15F2N5O3
Molecular Weight375.34 g/mol
Exact Mass375.11
IUPAC Name[2-(2,6-difluoroanilino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
SMILESCc1nc2ncnn2c(C)c1CC(=O)OCC(=O)Nc1c(F)cccc1F
InChIInChI=1S/C17H15F2N5O3/c1-9-11(10(2)24-17(22-9)20-8-21-24)6-15(26)27-7-14(25)23-16-12(18)4-3-5-13(16)19/h3-5,8H,6-7H2,1-2H3,(H,23,25)
InChIKeyGKXKJQDMHXKZIS-UHFFFAOYSA-N
XLogP1.74
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2-fluoroanilino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8818241
(2,3-difluorophenyl)methyl 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 9380180
methyl 2-[[2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]oxyacetyl]amino]benzoate
CID 8818219
[2-(4-ethoxyanilino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8818232
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8632671
ethyl 4-[[2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]oxyacetyl]amino]benzoate
CID 8818151
[2-oxo-2-(2-phenylethylamino)ethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8818191
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8818023
[2-oxo-2-(2-phenoxyethylamino)ethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8819897
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8632669
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8819942
2-(4-fluorophenoxy)ethyl 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8819277

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
The IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate (CID 8818066) is [2-(2,6-difluoroanilino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate.
What is the SMILES notation for [2-(2,6-difluoroanilino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
The canonical SMILES for [2-(2,6-difluoroanilino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate is Cc1nc2ncnn2c(C)c1CC(=O)OCC(=O)Nc1c(F)cccc1F.
What is the InChIKey of [2-(2,6-difluoroanilino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
The InChIKey is GKXKJQDMHXKZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N5O3/c1-9-11(10(2)24-17(22-9)20-8-21-24)6-15(26)27-7-14(25)23-16-12(18)4-3-5-13(16)19/h3-5,8H,6-7H2,1-2H3,(H,23,25).
What are the key properties of [2-(2,6-difluoroanilino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate has a molecular weight of 375.34 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-difluoroanilino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate is sourced from PubChem (CID 8818066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).