[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate

C20H22FN5O3 — CID 8632669

IUPAC[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1nc2ncnn2c(C)c1CCC(=O)OCC(=O)NCCc1ccccc1F
InChIInChI=1S/C20H22FN5O3/c1-13-16(14(2)26-20(25-13)23-12-24-26)7-8-19(28)29-11-18(27)22-10-9-15-5-3-4-6-17(15)21/h3-6,12H,7-11H2,1-2H3,(H,22,27)
InChIKeyARJHOHXOKGBYOI-UHFFFAOYSA-N
MW399.43 g/mol
LogP1.71
Rot. Bonds8

About [2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate

[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 8632669) has the molecular formula C20H22FN5O3 and a molecular weight of 399.43 g/mol. Its IUPAC name is [2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

Compound Name[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
PubChem CID8632669
Molecular FormulaC20H22FN5O3
Molecular Weight399.43 g/mol
Exact Mass399.17
IUPAC Name[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1nc2ncnn2c(C)c1CCC(=O)OCC(=O)NCCc1ccccc1F
InChIInChI=1S/C20H22FN5O3/c1-13-16(14(2)26-20(25-13)23-12-24-26)7-8-19(28)29-11-18(27)22-10-9-15-5-3-4-6-17(15)21/h3-6,12H,7-11H2,1-2H3,(H,22,27)
InChIKeyARJHOHXOKGBYOI-UHFFFAOYSA-N
XLogP1.71
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8632671
[2-oxo-2-(2-phenylethylamino)ethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8818191
[2-(2-fluoroanilino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8818241
[2-oxo-2-(2-phenoxyethylamino)ethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8819897
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8818066
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 18287693
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8632666
N-[2-(4-aminophenyl)ethyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 119547739
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-(2-methylphenoxy)ethyl]propanamide
CID 47064558
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 55367186
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]propan-1-one
CID 46970165
benzyl 2-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]acetate
CID 51180851

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The IUPAC name of [2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 8632669) is [2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.
What is the SMILES notation for [2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The canonical SMILES for [2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is Cc1nc2ncnn2c(C)c1CCC(=O)OCC(=O)NCCc1ccccc1F.
What is the InChIKey of [2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The InChIKey is ARJHOHXOKGBYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O3/c1-13-16(14(2)26-20(25-13)23-12-24-26)7-8-19(28)29-11-18(27)22-10-9-15-5-3-4-6-17(15)21/h3-6,12H,7-11H2,1-2H3,(H,22,27).
What are the key properties of [2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 399.43 g/mol, XLogP of 1.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 8632669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).