ethyl 3-[7-(4-butanoylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate

C19H28N6O3 — CID 46098226

About ethyl 3-[7-(4-butanoylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate

ethyl 3-[7-(4-butanoylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate (PubChem CID 46098226) has the molecular formula C19H28N6O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is ethyl 3-[7-(4-butanoylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[7-(4-butanoylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
• PubChem CID: 46098226
• Molecular Formula: C19H28N6O3
• Molecular Weight: 388.47 g/mol
• Exact Mass: 388.22
• IUPAC Name: ethyl 3-[7-(4-butanoylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
• SMILES: CCCC(=O)N1CCN(c2c(CCC(=O)OCC)c(C)nc3ncnn23)CC1
• InChI: InChI=1S/C19H28N6O3/c1-4-6-16(26)23-9-11-24(12-10-23)18-15(7-8-17(27)28-5-2)14(3)22-19-20-13-21-25(18)19/h13H,4-12H2,1-3H3
• InChIKey: QTJQRBDWQKJHDD-UHFFFAOYSA-N
• XLogP: 1.38
• TPSA: 92.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.47
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[7-(4-butanoylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate (CID 46098226) is ethyl 3-[7-(4-butanoylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate.

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

The canonical SMILES for ethyl 3-[7-(4-butanoylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate is CCCC(=O)N1CCN(c2c(CCC(=O)OCC)c(C)nc3ncnn23)CC1.

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

The InChIKey is QTJQRBDWQKJHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O3/c1-4-6-16(26)23-9-11-24(12-10-23)18-15(7-8-17(27)28-5-2)14(3)22-19-20-13-21-25(18)19/h13H,4-12H2,1-3H3.

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

ethyl 3-[7-(4-butanoylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate has a molecular weight of 388.47 g/mol, XLogP of 1.38, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[7-(4-butanoylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate is sourced from PubChem (CID 46098226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).