ethyl 4-[3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]piperidine-1-carboxylate

C19H28N6O3 — CID 3241437

IUPACethyl 4-[3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CCc2c(C)nc3nc(C)nn3c2C)CC1
InChIInChI=1S/C19H28N6O3/c1-5-28-19(27)24-10-8-15(9-11-24)22-17(26)7-6-16-12(2)20-18-21-14(4)23-25(18)13(16)3/h15H,5-11H2,1-4H3,(H,22,26)
InChIKeyLAKLGSLERRZXHZ-UHFFFAOYSA-N
MW388.47 g/mol
LogP1.72
Rot. Bonds5

About ethyl 4-[3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]piperidine-1-carboxylate

ethyl 4-[3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]piperidine-1-carboxylate (PubChem CID 3241437) has the molecular formula C19H28N6O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is ethyl 4-[3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]piperidine-1-carboxylate
PubChem CID3241437
Molecular FormulaC19H28N6O3
Molecular Weight388.47 g/mol
Exact Mass388.22
IUPAC Nameethyl 4-[3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CCc2c(C)nc3nc(C)nn3c2C)CC1
InChIInChI=1S/C19H28N6O3/c1-5-28-19(27)24-10-8-15(9-11-24)22-17(26)7-6-16-12(2)20-18-21-14(4)23-25(18)13(16)3/h15H,5-11H2,1-4H3,(H,22,26)
InChIKeyLAKLGSLERRZXHZ-UHFFFAOYSA-N
XLogP1.72
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]piperidine-1-carboxylate (CID 3241437) is ethyl 4-[3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CCc2c(C)nc3nc(C)nn3c2C)CC1.
What is the InChIKey of ethyl 4-[3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]piperidine-1-carboxylate?
The InChIKey is LAKLGSLERRZXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O3/c1-5-28-19(27)24-10-8-15(9-11-24)22-17(26)7-6-16-12(2)20-18-21-14(4)23-25(18)13(16)3/h15H,5-11H2,1-4H3,(H,22,26).
What are the key properties of ethyl 4-[3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]piperidine-1-carboxylate?
ethyl 4-[3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]piperidine-1-carboxylate has a molecular weight of 388.47 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 3241437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).