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

C25H25FN4O4S — CID 42827729

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

2-methoxyethyl 5-(4-fluorophenyl)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42827729) has the molecular formula C25H25FN4O4S and a molecular weight of 496.56 g/mol. Its IUPAC name is 2-methoxyethyl 5-(4-fluorophenyl)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 5-(4-fluorophenyl)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42827729
• Molecular Formula: C25H25FN4O4S
• Molecular Weight: 496.56 g/mol
• Exact Mass: 496.16
• IUPAC Name: 2-methoxyethyl 5-(4-fluorophenyl)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccncc3)N2C1c1ccc(F)cc1
• InChI: InChI=1S/C25H25FN4O4S/c1-16-22(24(32)34-12-11-33-2)23(18-3-5-19(26)6-4-18)30-20(15-35-25(30)29-16)13-21(31)28-14-17-7-9-27-10-8-17/h3-10,15,23H,11-14H2,1-2H3,(H,28,31)
• InChIKey: AFJZEXNVXVGDSV-UHFFFAOYSA-N
• XLogP: 3.69
• 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	496.56
LogP ≤ 5	3.69
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 5-(4-fluorophenyl)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methoxyethyl 5-(4-fluorophenyl)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42827729) is 2-methoxyethyl 5-(4-fluorophenyl)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methoxyethyl 5-(4-fluorophenyl)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccncc3)N2C1c1ccc(F)cc1.

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

The InChIKey is AFJZEXNVXVGDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O4S/c1-16-22(24(32)34-12-11-33-2)23(18-3-5-19(26)6-4-18)30-20(15-35-25(30)29-16)13-21(31)28-14-17-7-9-27-10-8-17/h3-10,15,23H,11-14H2,1-2H3,(H,28,31).

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

2-methoxyethyl 5-(4-fluorophenyl)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 496.56 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 5-(4-fluorophenyl)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42827729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).