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

C23H28N6O3 — CID 55479794

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

[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 55479794) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

• Compound Name: [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
• PubChem CID: 55479794
• Molecular Formula: C23H28N6O3
• Molecular Weight: 436.52 g/mol
• Exact Mass: 436.22
• IUPAC Name: [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
• SMILES: Cc1nc2ncnn2c(C)c1CCC(=O)OCC(=O)N1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C23H28N6O3/c1-17-20(18(2)29-23(26-17)24-16-25-29)8-9-22(31)32-15-21(30)28-12-10-27(11-13-28)14-19-6-4-3-5-7-19/h3-7,16H,8-15H2,1-2H3
• InChIKey: CVGSVBVTRDVMJB-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 92.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.52
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 55479794) is [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.

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

The canonical SMILES for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is Cc1nc2ncnn2c(C)c1CCC(=O)OCC(=O)N1CCN(Cc2ccccc2)CC1.

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

The InChIKey is CVGSVBVTRDVMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-17-20(18(2)29-23(26-17)24-16-25-29)8-9-22(31)32-15-21(30)28-12-10-27(11-13-28)14-19-6-4-3-5-7-19/h3-7,16H,8-15H2,1-2H3.

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

[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 436.52 g/mol, XLogP of 1.56, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 55479794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).