2-methoxyethyl 7-methyl-5-(4-methylphenyl)-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H28N4O4S — CID 42828731

About 2-methoxyethyl 7-methyl-5-(4-methylphenyl)-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methoxyethyl 7-methyl-5-(4-methylphenyl)-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42828731) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is 2-methoxyethyl 7-methyl-5-(4-methylphenyl)-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 7-methyl-5-(4-methylphenyl)-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42828731
• Molecular Formula: C26H28N4O4S
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.18
• IUPAC Name: 2-methoxyethyl 7-methyl-5-(4-methylphenyl)-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccccn3)N2C1c1ccc(C)cc1
• InChI: InChI=1S/C26H28N4O4S/c1-17-7-9-19(10-8-17)24-23(25(32)34-13-12-33-3)18(2)29-26-30(24)21(16-35-26)14-22(31)28-15-20-6-4-5-11-27-20/h4-11,16,24H,12-15H2,1-3H3,(H,28,31)
• InChIKey: FORNNXFLNQMNKK-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 93.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 7-methyl-5-(4-methylphenyl)-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methoxyethyl 7-methyl-5-(4-methylphenyl)-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42828731) is 2-methoxyethyl 7-methyl-5-(4-methylphenyl)-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for 2-methoxyethyl 7-methyl-5-(4-methylphenyl)-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for 2-methoxyethyl 7-methyl-5-(4-methylphenyl)-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccccn3)N2C1c1ccc(C)cc1.

What is the InChIKey of 2-methoxyethyl 7-methyl-5-(4-methylphenyl)-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is FORNNXFLNQMNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-17-7-9-19(10-8-17)24-23(25(32)34-13-12-33-3)18(2)29-26-30(24)21(16-35-26)14-22(31)28-15-20-6-4-5-11-27-20/h4-11,16,24H,12-15H2,1-3H3,(H,28,31).

What are the key properties of 2-methoxyethyl 7-methyl-5-(4-methylphenyl)-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

2-methoxyethyl 7-methyl-5-(4-methylphenyl)-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 492.60 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 7-methyl-5-(4-methylphenyl)-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42828731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).