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

C14H17F3N6O3 — CID 8914472

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1nc2nc(N)nn2c(C)c1CCC(=O)OCC(=O)NCC(F)(F)F
InChIInChI=1S/C14H17F3N6O3/c1-7-9(8(2)23-13(20-7)21-12(18)22-23)3-4-11(25)26-5-10(24)19-6-14(15,16)17/h3-6H2,1-2H3,(H2,18,22)(H,19,24)
InChIKeyGKLANHRKFSIIIZ-UHFFFAOYSA-N
MW374.32 g/mol
LogP0.48
Rot. Bonds6

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

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 8914472) has the molecular formula C14H17F3N6O3 and a molecular weight of 374.32 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
PubChem CID8914472
Molecular FormulaC14H17F3N6O3
Molecular Weight374.32 g/mol
Exact Mass374.13
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1nc2nc(N)nn2c(C)c1CCC(=O)OCC(=O)NCC(F)(F)F
InChIInChI=1S/C14H17F3N6O3/c1-7-9(8(2)23-13(20-7)21-12(18)22-23)3-4-11(25)26-5-10(24)19-6-14(15,16)17/h3-6H2,1-2H3,(H2,18,22)(H,19,24)
InChIKeyGKLANHRKFSIIIZ-UHFFFAOYSA-N
XLogP0.48
TPSA124.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Methyl 2-(3-{5,7-dimethyl-[1,2,4]triazolo[1,5-A]pyrimidin-6-YL}propanamido)-3-methylbutanoate
CID 9551406
N-(2,2-Diethoxyethyl)-3-{2,5,7-trimethyl-[1,2,4]triazolo[1,5-A]pyrimidin-6-YL}propanamide
CID 9551397
3-[5,7-Dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-morpholin-4-ylpropan-1-one
CID 17450895
Methyl 3-methyl-2-[3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]butanoate
CID 20863633
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 7734618
[2-[2-(2-Fluorophenyl)ethylamino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8211212
[2-[(2-Fluorophenyl)methylamino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8211227
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8783065
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8823642
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8858530
[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
[2-Oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 9064397

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 8914472) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(2-amino-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-trifluoroethylamino)ethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is Cc1nc2nc(N)nn2c(C)c1CCC(=O)OCC(=O)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The InChIKey is GKLANHRKFSIIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N6O3/c1-7-9(8(2)23-13(20-7)21-12(18)22-23)3-4-11(25)26-5-10(24)19-6-14(15,16)17/h3-6H2,1-2H3,(H2,18,22)(H,19,24).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 374.32 g/mol, XLogP of 0.48, 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-trifluoroethylamino)ethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 8914472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).