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

C28H38N4O6S — CID 98275408

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

tert-butyl (5S)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98275408) has the molecular formula C28H38N4O6S and a molecular weight of 558.70 g/mol. Its IUPAC name is tert-butyl (5S)-5-(2,3-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: tert-butyl (5S)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98275408
• Molecular Formula: C28H38N4O6S
• Molecular Weight: 558.70 g/mol
• Exact Mass: 558.25
• IUPAC Name: tert-butyl (5S)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1cccc([C@H]2C(C(=O)OC(C)(C)C)=C(C)N=C3SC=C(CC(=O)NCCN4CCOCC4)N32)c1OC
• InChI: InChI=1S/C28H38N4O6S/c1-18-23(26(34)38-28(2,3)4)24(20-8-7-9-21(35-5)25(20)36-6)32-19(17-39-27(32)30-18)16-22(33)29-10-11-31-12-14-37-15-13-31/h7-9,17,24H,10-16H2,1-6H3,(H,29,33)/t24-/m0/s1
• InChIKey: CGNJHOITTUPUQF-DEOSSOPVSA-N
• XLogP: 3.46
• TPSA: 101.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.70
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5-(2,3-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 tert-butyl (5S)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98275408) is tert-butyl (5S)-5-(2,3-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 tert-butyl (5S)-5-(2,3-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 tert-butyl (5S)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1cccc([C@H]2C(C(=O)OC(C)(C)C)=C(C)N=C3SC=C(CC(=O)NCCN4CCOCC4)N32)c1OC.

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

The InChIKey is CGNJHOITTUPUQF-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H38N4O6S/c1-18-23(26(34)38-28(2,3)4)24(20-8-7-9-21(35-5)25(20)36-6)32-19(17-39-27(32)30-18)16-22(33)29-10-11-31-12-14-37-15-13-31/h7-9,17,24H,10-16H2,1-6H3,(H,29,33)/t24-/m0/s1.

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

tert-butyl (5S)-5-(2,3-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 558.70 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5S)-5-(2,3-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 98275408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).