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

C22H27N3O3S — CID 42829293

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

ethyl 3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42829293) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is ethyl 3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42829293
• Molecular Formula: C22H27N3O3S
• Molecular Weight: 413.54 g/mol
• Exact Mass: 413.18
• IUPAC Name: ethyl 3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N(C)CC)N2C1c1ccc(C)cc1
• InChI: InChI=1S/C22H27N3O3S/c1-6-24(5)18(26)12-17-13-29-22-23-15(4)19(21(27)28-7-2)20(25(17)22)16-10-8-14(3)9-11-16/h8-11,13,20H,6-7,12H2,1-5H3
• InChIKey: RZEODLQFMJNGDK-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 62.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.54
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42829293) is ethyl 3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

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

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

The InChIKey is RZEODLQFMJNGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-6-24(5)18(26)12-17-13-29-22-23-15(4)19(21(27)28-7-2)20(25(17)22)16-10-8-14(3)9-11-16/h8-11,13,20H,6-7,12H2,1-5H3.

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

ethyl 3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 413.54 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42829293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).