[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate

C15H17F3N6O4 — CID 8960222

IUPAC[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1nc2ncnn2c(C)c1CCC(=O)OCC(=O)NC(=O)NCC(F)(F)F
InChIInChI=1S/C15H17F3N6O4/c1-8-10(9(2)24-13(22-8)20-7-21-24)3-4-12(26)28-5-11(25)23-14(27)19-6-15(16,17)18/h7H,3-6H2,1-2H3,(H2,19,23,25,27)
InChIKeyZTEOLAKELSUOMS-UHFFFAOYSA-N
MW402.33 g/mol
LogP0.61
Rot. Bonds6

About [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate

[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 8960222) has the molecular formula C15H17F3N6O4 and a molecular weight of 402.33 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
PubChem CID8960222
Molecular FormulaC15H17F3N6O4
Molecular Weight402.33 g/mol
Exact Mass402.13
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1nc2ncnn2c(C)c1CCC(=O)OCC(=O)NC(=O)NCC(F)(F)F
InChIInChI=1S/C15H17F3N6O4/c1-8-10(9(2)24-13(22-8)20-7-21-24)3-4-12(26)28-5-11(25)23-14(27)19-6-15(16,17)18/h7H,3-6H2,1-2H3,(H2,19,23,25,27)
InChIKeyZTEOLAKELSUOMS-UHFFFAOYSA-N
XLogP0.61
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 8960222) is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is Cc1nc2ncnn2c(C)c1CCC(=O)OCC(=O)NC(=O)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The InChIKey is ZTEOLAKELSUOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N6O4/c1-8-10(9(2)24-13(22-8)20-7-21-24)3-4-12(26)28-5-11(25)23-14(27)19-6-15(16,17)18/h7H,3-6H2,1-2H3,(H2,19,23,25,27).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 402.33 g/mol, XLogP of 0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 8960222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).