ethyl 4-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-4-oxobutanoate

C23H28N6O3 — CID 46098232

About ethyl 4-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-4-oxobutanoate

ethyl 4-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-4-oxobutanoate (PubChem CID 46098232) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is ethyl 4-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-4-oxobutanoate.

Molecular Properties

• Compound Name: ethyl 4-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-4-oxobutanoate
• PubChem CID: 46098232
• Molecular Formula: C23H28N6O3
• Molecular Weight: 436.52 g/mol
• Exact Mass: 436.22
• IUPAC Name: ethyl 4-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-4-oxobutanoate
• SMILES: CCOC(=O)CCC(=O)N1CCN(c2c(Cc3ccccc3)c(C)nc3ncnn23)CC1
• InChI: InChI=1S/C23H28N6O3/c1-3-32-21(31)10-9-20(30)27-11-13-28(14-12-27)22-19(15-18-7-5-4-6-8-18)17(2)26-23-24-16-25-29(22)23/h4-8,16H,3,9-15H2,1-2H3
• InChIKey: MMSKMURXTPBXJI-UHFFFAOYSA-N
• XLogP: 2.02
• 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	2.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-4-oxobutanoate?

The IUPAC name of ethyl 4-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-4-oxobutanoate (CID 46098232) is ethyl 4-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-4-oxobutanoate.

What is the SMILES notation for ethyl 4-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-4-oxobutanoate?

The canonical SMILES for ethyl 4-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCN(c2c(Cc3ccccc3)c(C)nc3ncnn23)CC1.

What is the InChIKey of ethyl 4-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-4-oxobutanoate?

The InChIKey is MMSKMURXTPBXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-3-32-21(31)10-9-20(30)27-11-13-28(14-12-27)22-19(15-18-7-5-4-6-8-18)17(2)26-23-24-16-25-29(22)23/h4-8,16H,3,9-15H2,1-2H3.

What are the key properties of ethyl 4-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-4-oxobutanoate?

ethyl 4-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-4-oxobutanoate has a molecular weight of 436.52 g/mol, XLogP of 2.02, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 46098232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).