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

C27H36N4O3S — CID 42882504

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

ethyl 5-(2,4-dimethylphenyl)-7-methyl-3-[2-[methyl-(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42882504) has the molecular formula C27H36N4O3S and a molecular weight of 496.68 g/mol. Its IUPAC name is ethyl 5-(2,4-dimethylphenyl)-7-methyl-3-[2-[methyl-(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(2,4-dimethylphenyl)-7-methyl-3-[2-[methyl-(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42882504
• Molecular Formula: C27H36N4O3S
• Molecular Weight: 496.68 g/mol
• Exact Mass: 496.25
• IUPAC Name: ethyl 5-(2,4-dimethylphenyl)-7-methyl-3-[2-[methyl-(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N(C)C3CCN(C)CC3)N2C1c1ccc(C)cc1C
• InChI: InChI=1S/C27H36N4O3S/c1-7-34-26(33)24-19(4)28-27-31(25(24)22-9-8-17(2)14-18(22)3)21(16-35-27)15-23(32)30(6)20-10-12-29(5)13-11-20/h8-9,14,16,20,25H,7,10-13,15H2,1-6H3
• InChIKey: UBRQIYMOAXSXHN-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 65.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.68
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 5-(2,4-dimethylphenyl)-7-methyl-3-[2-[methyl-(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42882504) is ethyl 5-(2,4-dimethylphenyl)-7-methyl-3-[2-[methyl-(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 5-(2,4-dimethylphenyl)-7-methyl-3-[2-[methyl-(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N(C)C3CCN(C)CC3)N2C1c1ccc(C)cc1C.

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

The InChIKey is UBRQIYMOAXSXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3S/c1-7-34-26(33)24-19(4)28-27-31(25(24)22-9-8-17(2)14-18(22)3)21(16-35-27)15-23(32)30(6)20-10-12-29(5)13-11-20/h8-9,14,16,20,25H,7,10-13,15H2,1-6H3.

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

ethyl 5-(2,4-dimethylphenyl)-7-methyl-3-[2-[methyl-(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 496.68 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(2,4-dimethylphenyl)-7-methyl-3-[2-[methyl-(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42882504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).