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

C20H23FN6O3 — CID 7734763

IUPAC[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCCN(C(=O)COC(=O)CCc1c(C)nc2nc(N)nn2c1C)c1ccc(F)cc1
InChIInChI=1S/C20H23FN6O3/c1-4-26(15-7-5-14(21)6-8-15)17(28)11-30-18(29)10-9-16-12(2)23-20-24-19(22)25-27(20)13(16)3/h5-8H,4,9-11H2,1-3H3,(H2,22,25)
InChIKeyCMBFCHZKYCVCGV-UHFFFAOYSA-N
MW414.44 g/mol
LogP1.99
Rot. Bonds7

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

[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 7734763) has the molecular formula C20H23FN6O3 and a molecular weight of 414.44 g/mol. Its IUPAC name is [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

Compound Name[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
PubChem CID7734763
Molecular FormulaC20H23FN6O3
Molecular Weight414.44 g/mol
Exact Mass414.18
IUPAC Name[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCCN(C(=O)COC(=O)CCc1c(C)nc2nc(N)nn2c1C)c1ccc(F)cc1
InChIInChI=1S/C20H23FN6O3/c1-4-26(15-7-5-14(21)6-8-15)17(28)11-30-18(29)10-9-16-12(2)23-20-24-19(22)25-27(20)13(16)3/h5-8H,4,9-11H2,1-3H3,(H2,22,25)
InChIKeyCMBFCHZKYCVCGV-UHFFFAOYSA-N
XLogP1.99
TPSA115.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(3,4-Dimethylanilino)-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 4782538
Ethyl 1-[3-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperidine-2-carboxylate
CID 5309110
ethyl N-[3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]phenylalaninate
CID 3235921
Ethyl 3-phenyl-2-(3-{2,5,7-trimethyl-[1,2,4]triazolo[1,5-A]pyrimidin-6-YL}propanamido)propanoate
CID 9550069
Methyl 2-{3-[2-(3-fluorophenyl)-5,7-dimethylpyrazolo[1,5-A]pyrimidin-6-YL]propanamido}-3-methylbutanoate
CID 16008460
[2-(4-Methylanilino)-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 4782528
[2-(3-Fluoro-4-methylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 4791074
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7459414
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7862790
[2-[Benzyl(methyl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 9408051
[2-(3,4-Dimethylanilino)-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 4855252
[2-(4-Fluoroanilino)-2-oxoethyl] 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 4797588

Frequently Asked Questions

What is the IUPAC name of [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The IUPAC name of [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 7734763) is [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.
What is the SMILES notation for [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The canonical SMILES for [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is CCN(C(=O)COC(=O)CCc1c(C)nc2nc(N)nn2c1C)c1ccc(F)cc1.
What is the InChIKey of [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The InChIKey is CMBFCHZKYCVCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O3/c1-4-26(15-7-5-14(21)6-8-15)17(28)11-30-18(29)10-9-16-12(2)23-20-24-19(22)25-27(20)13(16)3/h5-8H,4,9-11H2,1-3H3,(H2,22,25).
What are the key properties of [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 414.44 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 7734763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).