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

C25H32N4O3S — CID 42829280

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

ethyl 7-methyl-5-(4-methylphenyl)-3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42829280) has the molecular formula C25H32N4O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is ethyl 7-methyl-5-(4-methylphenyl)-3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-methyl-5-(4-methylphenyl)-3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42829280
• Molecular Formula: C25H32N4O3S
• Molecular Weight: 468.62 g/mol
• Exact Mass: 468.22
• IUPAC Name: ethyl 7-methyl-5-(4-methylphenyl)-3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN3CCCC3)N2C1c1ccc(C)cc1
• InChI: InChI=1S/C25H32N4O3S/c1-4-32-24(31)22-18(3)27-25-29(23(22)19-9-7-17(2)8-10-19)20(16-33-25)15-21(30)26-11-14-28-12-5-6-13-28/h7-10,16,23H,4-6,11-15H2,1-3H3,(H,26,30)
• InChIKey: WFNOKJPOHWVMBH-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 74.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.62
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 7-methyl-5-(4-methylphenyl)-3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42829280) is ethyl 7-methyl-5-(4-methylphenyl)-3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 7-methyl-5-(4-methylphenyl)-3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN3CCCC3)N2C1c1ccc(C)cc1.

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

The InChIKey is WFNOKJPOHWVMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3S/c1-4-32-24(31)22-18(3)27-25-29(23(22)19-9-7-17(2)8-10-19)20(16-33-25)15-21(30)26-11-14-28-12-5-6-13-28/h7-10,16,23H,4-6,11-15H2,1-3H3,(H,26,30).

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

ethyl 7-methyl-5-(4-methylphenyl)-3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 468.62 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-methyl-5-(4-methylphenyl)-3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42829280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).