benzyl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H36N4O6S — CID 98275486

About benzyl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

benzyl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98275486) has the molecular formula C31H36N4O6S and a molecular weight of 592.72 g/mol. Its IUPAC name is benzyl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98275486
• Molecular Formula: C31H36N4O6S
• Molecular Weight: 592.72 g/mol
• Exact Mass: 592.24
• IUPAC Name: benzyl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3SC=C(CC(=O)NCCN4CCOCC4)N32)c(OC)c1
• InChI: InChI=1S/C31H36N4O6S/c1-21-28(30(37)41-19-22-7-5-4-6-8-22)29(25-10-9-24(38-2)18-26(25)39-3)35-23(20-42-31(35)33-21)17-27(36)32-11-12-34-13-15-40-16-14-34/h4-10,18,20,29H,11-17,19H2,1-3H3,(H,32,36)/t29-/m0/s1
• InChIKey: LBHGNADCWZPXKY-LJAQVGFWSA-N
• XLogP: 3.86
• TPSA: 101.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.72
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of benzyl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of benzyl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98275486) is benzyl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for benzyl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for benzyl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3SC=C(CC(=O)NCCN4CCOCC4)N32)c(OC)c1.

What is the InChIKey of benzyl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is LBHGNADCWZPXKY-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H36N4O6S/c1-21-28(30(37)41-19-22-7-5-4-6-8-22)29(25-10-9-24(38-2)18-26(25)39-3)35-23(20-42-31(35)33-21)17-27(36)32-11-12-34-13-15-40-16-14-34/h4-10,18,20,29H,11-17,19H2,1-3H3,(H,32,36)/t29-/m0/s1.

What are the key properties of benzyl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

benzyl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 592.72 g/mol, XLogP of 3.86, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98275486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).