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

C18H26N6O3 — CID 3242076

IUPACethyl 4-[3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCc2c(C)nc3nc(C)nn3c2C)CC1
InChIInChI=1S/C18H26N6O3/c1-5-27-18(26)23-10-8-22(9-11-23)16(25)7-6-15-12(2)19-17-20-14(4)21-24(17)13(15)3/h5-11H2,1-4H3
InChIKeySBIADFIVUWWLHH-UHFFFAOYSA-N
MW374.45 g/mol
LogP1.28
Rot. Bonds4

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

ethyl 4-[3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazine-1-carboxylate (PubChem CID 3242076) has the molecular formula C18H26N6O3 and a molecular weight of 374.45 g/mol. Its IUPAC name is ethyl 4-[3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazine-1-carboxylate
PubChem CID3242076
Molecular FormulaC18H26N6O3
Molecular Weight374.45 g/mol
Exact Mass374.21
IUPAC Nameethyl 4-[3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCc2c(C)nc3nc(C)nn3c2C)CC1
InChIInChI=1S/C18H26N6O3/c1-5-27-18(26)23-10-8-22(9-11-23)16(25)7-6-15-12(2)19-17-20-14(4)21-24(17)13(15)3/h5-11H2,1-4H3
InChIKeySBIADFIVUWWLHH-UHFFFAOYSA-N
XLogP1.28
TPSA92.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 51.28
H-Bond Donors ≤ 50
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)propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazine-1-carboxylate (CID 3242076) is ethyl 4-[3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazine-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)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=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)propanoyl]piperazine-1-carboxylate?
The InChIKey is SBIADFIVUWWLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O3/c1-5-27-18(26)23-10-8-22(9-11-23)16(25)7-6-15-12(2)19-17-20-14(4)21-24(17)13(15)3/h5-11H2,1-4H3.
What are the key properties of ethyl 4-[3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazine-1-carboxylate?
ethyl 4-[3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazine-1-carboxylate has a molecular weight of 374.45 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 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)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 3242076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).