2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone

C19H22N8O3 — CID 55848451

About 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone

2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 55848451) has the molecular formula C19H22N8O3 and a molecular weight of 410.44 g/mol. Its IUPAC name is 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
• PubChem CID: 55848451
• Molecular Formula: C19H22N8O3
• Molecular Weight: 410.44 g/mol
• Exact Mass: 410.18
• IUPAC Name: 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
• SMILES: Cc1nc2nc(N)nn2c(C)c1CC(=O)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
• InChI: InChI=1S/C19H22N8O3/c1-12-16(13(2)26-19(21-12)22-18(20)23-26)11-17(28)25-8-6-24(7-9-25)14-4-3-5-15(10-14)27(29)30/h3-5,10H,6-9,11H2,1-2H3,(H2,20,23)
• InChIKey: SJYGHLYTZGKYRR-UHFFFAOYSA-N
• XLogP: 1.12
• TPSA: 135.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.44
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone?

The IUPAC name of 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone (CID 55848451) is 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone.

What is the SMILES notation for 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone?

The canonical SMILES for 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone is Cc1nc2nc(N)nn2c(C)c1CC(=O)N1CCN(c2cccc([N+](=O)[O-])c2)CC1.

What is the InChIKey of 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone?

The InChIKey is SJYGHLYTZGKYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8O3/c1-12-16(13(2)26-19(21-12)22-18(20)23-26)11-17(28)25-8-6-24(7-9-25)14-4-3-5-15(10-14)27(29)30/h3-5,10H,6-9,11H2,1-2H3,(H2,20,23).

What are the key properties of 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone?

2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 410.44 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 55848451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).