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

C21H25N3O2S — CID 3941721

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

ethyl 7-methyl-5-(3-methyl-4-pyrrolidin-1-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3941721) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is ethyl 7-methyl-5-(3-methyl-4-pyrrolidin-1-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-methyl-5-(3-methyl-4-pyrrolidin-1-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3941721
• Molecular Formula: C21H25N3O2S
• Molecular Weight: 383.52 g/mol
• Exact Mass: 383.17
• IUPAC Name: ethyl 7-methyl-5-(3-methyl-4-pyrrolidin-1-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=C2SC=CN2C1c1ccc(N2CCCC2)c(C)c1
• InChI: InChI=1S/C21H25N3O2S/c1-4-26-20(25)18-15(3)22-21-24(11-12-27-21)19(18)16-7-8-17(14(2)13-16)23-9-5-6-10-23/h7-8,11-13,19H,4-6,9-10H2,1-3H3
• InChIKey: NECQUCAHBZKBRS-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 45.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.52
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 7-methyl-5-(3-methyl-4-pyrrolidin-1-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3941721) is ethyl 7-methyl-5-(3-methyl-4-pyrrolidin-1-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 7-methyl-5-(3-methyl-4-pyrrolidin-1-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=CN2C1c1ccc(N2CCCC2)c(C)c1.

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

The InChIKey is NECQUCAHBZKBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-4-26-20(25)18-15(3)22-21-24(11-12-27-21)19(18)16-7-8-17(14(2)13-16)23-9-5-6-10-23/h7-8,11-13,19H,4-6,9-10H2,1-3H3.

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

ethyl 7-methyl-5-(3-methyl-4-pyrrolidin-1-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 383.52 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-methyl-5-(3-methyl-4-pyrrolidin-1-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3941721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).