tert-butyl 4-[4-(2-ethoxy-2-oxoethyl)-5-ethyl-2-fluoro-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate

C20H29FN6O5 — CID 177160034

IUPACtert-butyl 4-[4-(2-ethoxy-2-oxoethyl)-5-ethyl-2-fluoro-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
SMILESCCOC(=O)Cn1c(CC)c(N2CCN(C(=O)OC(C)(C)C)CC2)c(=O)n2nc(F)nc12
InChIInChI=1S/C20H29FN6O5/c1-6-13-15(24-8-10-25(11-9-24)19(30)32-20(3,4)5)16(29)27-18(22-17(21)23-27)26(13)12-14(28)31-7-2/h6-12H2,1-5H3
InChIKeyMIVYIGAEMKTNGI-UHFFFAOYSA-N
MW452.49 g/mol
LogP1.21
Rot. Bonds5

About tert-butyl 4-[4-(2-ethoxy-2-oxoethyl)-5-ethyl-2-fluoro-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate

tert-butyl 4-[4-(2-ethoxy-2-oxoethyl)-5-ethyl-2-fluoro-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate (PubChem CID 177160034) has the molecular formula C20H29FN6O5 and a molecular weight of 452.49 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-ethoxy-2-oxoethyl)-5-ethyl-2-fluoro-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-ethoxy-2-oxoethyl)-5-ethyl-2-fluoro-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
PubChem CID177160034
Molecular FormulaC20H29FN6O5
Molecular Weight452.49 g/mol
Exact Mass452.22
IUPAC Nametert-butyl 4-[4-(2-ethoxy-2-oxoethyl)-5-ethyl-2-fluoro-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
SMILESCCOC(=O)Cn1c(CC)c(N2CCN(C(=O)OC(C)(C)C)CC2)c(=O)n2nc(F)nc12
InChIInChI=1S/C20H29FN6O5/c1-6-13-15(24-8-10-25(11-9-24)19(30)32-20(3,4)5)16(29)27-18(22-17(21)23-27)26(13)12-14(28)31-7-2/h6-12H2,1-5H3
InChIKeyMIVYIGAEMKTNGI-UHFFFAOYSA-N
XLogP1.21
TPSA111.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[4-(2-ethoxy-2-oxoethyl)-5-ethyl-2-fluoro-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 166140610
5-ethyl-4-fluorosulfanyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 166140910
tert-butyl 4-[2-bromo-5-ethyl-4-[2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 166140659
tert-butyl 4-[5-ethyl-4-[2-[2-methyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-oxo-2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 166140956
tert-butyl 4-[2-bromo-4-[2-[2-chloro-4-(pentafluoro-λ6-sulfanyl)anilino]-2-oxoethyl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 176994295
tert-butyl 4-[2-[4-(difluoromethylidene)piperidin-1-yl]-5-ethyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 178071637
tert-butyl 4-[2-bromo-4-[2-(4-tert-butylanilino)-2-hydroxyethyl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 176994297
tert-butyl 4-[5-ethyl-2-[(4R)-4-methoxycyclohexen-1-yl]-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 175813664
tert-butyl 4-[2-bromo-5-ethyl-7-oxo-4-(2-trimethylsilylethoxymethoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 177251627
tert-butyl 4-[4-[2-[2-chloro-5-fluoro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 166140725
tert-butyl 4-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-5-ethyl-7-oxo-2-(2-oxo-7-azaspiro[3.5]nonan-7-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 172560391
tert-butyl 5-bromo-8-(2-ethoxy-2-oxoethyl)-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-1'-carboxylate
CID 177161666

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-ethoxy-2-oxoethyl)-5-ethyl-2-fluoro-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2-ethoxy-2-oxoethyl)-5-ethyl-2-fluoro-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate (CID 177160034) is tert-butyl 4-[4-(2-ethoxy-2-oxoethyl)-5-ethyl-2-fluoro-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2-ethoxy-2-oxoethyl)-5-ethyl-2-fluoro-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2-ethoxy-2-oxoethyl)-5-ethyl-2-fluoro-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate is CCOC(=O)Cn1c(CC)c(N2CCN(C(=O)OC(C)(C)C)CC2)c(=O)n2nc(F)nc12.
What is the InChIKey of tert-butyl 4-[4-(2-ethoxy-2-oxoethyl)-5-ethyl-2-fluoro-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate?
The InChIKey is MIVYIGAEMKTNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN6O5/c1-6-13-15(24-8-10-25(11-9-24)19(30)32-20(3,4)5)16(29)27-18(22-17(21)23-27)26(13)12-14(28)31-7-2/h6-12H2,1-5H3.
What are the key properties of tert-butyl 4-[4-(2-ethoxy-2-oxoethyl)-5-ethyl-2-fluoro-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-(2-ethoxy-2-oxoethyl)-5-ethyl-2-fluoro-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate has a molecular weight of 452.49 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2-ethoxy-2-oxoethyl)-5-ethyl-2-fluoro-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 177160034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).