ethyl 7-methyl-5-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H29N3O4S — CID 4663651

About ethyl 7-methyl-5-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 7-methyl-5-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4663651) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is ethyl 7-methyl-5-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-methyl-5-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4663651
• Molecular Formula: C27H29N3O4S
• Molecular Weight: 491.61 g/mol
• Exact Mass: 491.19
• IUPAC Name: ethyl 7-methyl-5-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=C2SC=CN2C1c1ccc(OCC(=O)Nc2c(C)cc(C)cc2C)cc1
• InChI: InChI=1S/C27H29N3O4S/c1-6-33-26(32)23-19(5)28-27-30(11-12-35-27)25(23)20-7-9-21(10-8-20)34-15-22(31)29-24-17(3)13-16(2)14-18(24)4/h7-14,25H,6,15H2,1-5H3,(H,29,31)
• InChIKey: GFVALXUGKSJUAZ-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.61
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 7-methyl-5-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4663651) is ethyl 7-methyl-5-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 7-methyl-5-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=CN2C1c1ccc(OCC(=O)Nc2c(C)cc(C)cc2C)cc1.

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

The InChIKey is GFVALXUGKSJUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-6-33-26(32)23-19(5)28-27-30(11-12-35-27)25(23)20-7-9-21(10-8-20)34-15-22(31)29-24-17(3)13-16(2)14-18(24)4/h7-14,25H,6,15H2,1-5H3,(H,29,31).

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

ethyl 7-methyl-5-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 491.61 g/mol, XLogP of 5.40, 7 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-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4663651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).