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

C18H26N6O3 — CID 3245011

IUPACethyl 4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CCc2c(C)nc3ncnn3c2C)CC1
InChIInChI=1S/C18H26N6O3/c1-4-27-18(26)23-9-7-14(8-10-23)22-16(25)6-5-15-12(2)21-17-19-11-20-24(17)13(15)3/h11,14H,4-10H2,1-3H3,(H,22,25)
InChIKeyVITDJGZEJCPFFH-UHFFFAOYSA-N
MW374.45 g/mol
LogP1.41
Rot. Bonds5

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

ethyl 4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]piperidine-1-carboxylate (PubChem CID 3245011) has the molecular formula C18H26N6O3 and a molecular weight of 374.45 g/mol. Its IUPAC name is ethyl 4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]piperidine-1-carboxylate
PubChem CID3245011
Molecular FormulaC18H26N6O3
Molecular Weight374.45 g/mol
Exact Mass374.21
IUPAC Nameethyl 4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CCc2c(C)nc3ncnn3c2C)CC1
InChIInChI=1S/C18H26N6O3/c1-4-27-18(26)23-9-7-14(8-10-23)22-16(25)6-5-15-12(2)21-17-19-11-20-24(17)13(15)3/h11,14H,4-10H2,1-3H3,(H,22,25)
InChIKeyVITDJGZEJCPFFH-UHFFFAOYSA-N
XLogP1.41
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]piperidine-1-carboxylate (CID 3245011) is ethyl 4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CCc2c(C)nc3ncnn3c2C)CC1.
What is the InChIKey of ethyl 4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]piperidine-1-carboxylate?
The InChIKey is VITDJGZEJCPFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O3/c1-4-27-18(26)23-9-7-14(8-10-23)22-16(25)6-5-15-12(2)21-17-19-11-20-24(17)13(15)3/h11,14H,4-10H2,1-3H3,(H,22,25).
What are the key properties of ethyl 4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]piperidine-1-carboxylate?
ethyl 4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]piperidine-1-carboxylate has a molecular weight of 374.45 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 3245011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).