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

C16H15ClFN5O2 — CID 2767742

IUPACethyl 2-(2-amino-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-(2-chloro-6-fluorophenyl)propanoate
SMILESCCOC(=O)C(Cc1c(F)cccc1Cl)c1ccnc2nc(N)nn12
InChIInChI=1S/C16H15ClFN5O2/c1-2-25-14(24)10(8-9-11(17)4-3-5-12(9)18)13-6-7-20-16-21-15(19)22-23(13)16/h3-7,10H,2,8H2,1H3,(H2,19,22)
InChIKeyUFQBAAUTWSIXMJ-UHFFFAOYSA-N
MW363.78 g/mol
LogP2.39
Rot. Bonds5

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

ethyl 2-(2-amino-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-(2-chloro-6-fluorophenyl)propanoate (PubChem CID 2767742) has the molecular formula C16H15ClFN5O2 and a molecular weight of 363.78 g/mol. Its IUPAC name is ethyl 2-(2-amino-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-(2-chloro-6-fluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(2-amino-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-(2-chloro-6-fluorophenyl)propanoate
PubChem CID2767742
Molecular FormulaC16H15ClFN5O2
Molecular Weight363.78 g/mol
Exact Mass363.09
IUPAC Nameethyl 2-(2-amino-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-(2-chloro-6-fluorophenyl)propanoate
SMILESCCOC(=O)C(Cc1c(F)cccc1Cl)c1ccnc2nc(N)nn12
InChIInChI=1S/C16H15ClFN5O2/c1-2-25-14(24)10(8-9-11(17)4-3-5-12(9)18)13-6-7-20-16-21-15(19)22-23(13)16/h3-7,10H,2,8H2,1H3,(H2,19,22)
InChIKeyUFQBAAUTWSIXMJ-UHFFFAOYSA-N
XLogP2.39
TPSA95.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.78
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-amino-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-(2-chloro-6-fluorophenyl)propanoate?
The IUPAC name of ethyl 2-(2-amino-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-(2-chloro-6-fluorophenyl)propanoate (CID 2767742) is ethyl 2-(2-amino-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-(2-chloro-6-fluorophenyl)propanoate.
What is the SMILES notation for ethyl 2-(2-amino-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-(2-chloro-6-fluorophenyl)propanoate?
The canonical SMILES for ethyl 2-(2-amino-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-(2-chloro-6-fluorophenyl)propanoate is CCOC(=O)C(Cc1c(F)cccc1Cl)c1ccnc2nc(N)nn12.
What is the InChIKey of ethyl 2-(2-amino-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-(2-chloro-6-fluorophenyl)propanoate?
The InChIKey is UFQBAAUTWSIXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN5O2/c1-2-25-14(24)10(8-9-11(17)4-3-5-12(9)18)13-6-7-20-16-21-15(19)22-23(13)16/h3-7,10H,2,8H2,1H3,(H2,19,22).
What are the key properties of ethyl 2-(2-amino-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-(2-chloro-6-fluorophenyl)propanoate?
ethyl 2-(2-amino-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-(2-chloro-6-fluorophenyl)propanoate has a molecular weight of 363.78 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-amino-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-(2-chloro-6-fluorophenyl)propanoate is sourced from PubChem (CID 2767742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).