ethyl 2-[7-[4-(2-chloro-6-methylpyridine-4-carbonyl)piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate

C21H24ClN7O3 — CID 46098269

About ethyl 2-[7-[4-(2-chloro-6-methylpyridine-4-carbonyl)piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate

ethyl 2-[7-[4-(2-chloro-6-methylpyridine-4-carbonyl)piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate (PubChem CID 46098269) has the molecular formula C21H24ClN7O3 and a molecular weight of 457.92 g/mol. Its IUPAC name is ethyl 2-[7-[4-(2-chloro-6-methylpyridine-4-carbonyl)piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[7-[4-(2-chloro-6-methylpyridine-4-carbonyl)piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
• PubChem CID: 46098269
• Molecular Formula: C21H24ClN7O3
• Molecular Weight: 457.92 g/mol
• Exact Mass: 457.16
• IUPAC Name: ethyl 2-[7-[4-(2-chloro-6-methylpyridine-4-carbonyl)piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
• SMILES: CCOC(=O)Cc1c(C)nc2ncnn2c1N1CCN(C(=O)c2cc(C)nc(Cl)c2)CC1
• InChI: InChI=1S/C21H24ClN7O3/c1-4-32-18(30)11-16-14(3)26-21-23-12-24-29(21)19(16)27-5-7-28(8-6-27)20(31)15-9-13(2)25-17(22)10-15/h9-10,12H,4-8,11H2,1-3H3
• InChIKey: SUVHCFIDSXPEKN-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 105.82 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.92
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[7-[4-(2-chloro-6-methylpyridine-4-carbonyl)piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate (CID 46098269) is ethyl 2-[7-[4-(2-chloro-6-methylpyridine-4-carbonyl)piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate.

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

The canonical SMILES for ethyl 2-[7-[4-(2-chloro-6-methylpyridine-4-carbonyl)piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate is CCOC(=O)Cc1c(C)nc2ncnn2c1N1CCN(C(=O)c2cc(C)nc(Cl)c2)CC1.

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

The InChIKey is SUVHCFIDSXPEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN7O3/c1-4-32-18(30)11-16-14(3)26-21-23-12-24-29(21)19(16)27-5-7-28(8-6-27)20(31)15-9-13(2)25-17(22)10-15/h9-10,12H,4-8,11H2,1-3H3.

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

ethyl 2-[7-[4-(2-chloro-6-methylpyridine-4-carbonyl)piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate has a molecular weight of 457.92 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[7-[4-(2-chloro-6-methylpyridine-4-carbonyl)piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate is sourced from PubChem (CID 46098269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).