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

C21H26N6O3 — CID 7734590

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

[2-[benzyl(ethyl)amino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 7734590) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is [2-[benzyl(ethyl)amino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

• Compound Name: [2-[benzyl(ethyl)amino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
• PubChem CID: 7734590
• Molecular Formula: C21H26N6O3
• Molecular Weight: 410.48 g/mol
• Exact Mass: 410.21
• IUPAC Name: [2-[benzyl(ethyl)amino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
• SMILES: CCN(Cc1ccccc1)C(=O)COC(=O)CCc1c(C)nc2nc(N)nn2c1C
• InChI: InChI=1S/C21H26N6O3/c1-4-26(12-16-8-6-5-7-9-16)18(28)13-30-19(29)11-10-17-14(2)23-21-24-20(22)25-27(21)15(17)3/h5-9H,4,10-13H2,1-3H3,(H2,22,25)
• InChIKey: SUSWCHWNAOMYBD-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 115.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.48
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(ethyl)amino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?

The IUPAC name of [2-[benzyl(ethyl)amino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 7734590) is [2-[benzyl(ethyl)amino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.

What is the SMILES notation for [2-[benzyl(ethyl)amino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?

The canonical SMILES for [2-[benzyl(ethyl)amino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is CCN(Cc1ccccc1)C(=O)COC(=O)CCc1c(C)nc2nc(N)nn2c1C.

What is the InChIKey of [2-[benzyl(ethyl)amino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?

The InChIKey is SUSWCHWNAOMYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-4-26(12-16-8-6-5-7-9-16)18(28)13-30-19(29)11-10-17-14(2)23-21-24-20(22)25-27(21)15(17)3/h5-9H,4,10-13H2,1-3H3,(H2,22,25).

What are the key properties of [2-[benzyl(ethyl)amino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?

[2-[benzyl(ethyl)amino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 410.48 g/mol, XLogP of 1.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[benzyl(ethyl)amino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 7734590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).