methyl (2R,5R)-5-(3,4-diethoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C20H24N2O5S — CID 2059909

About methyl (2R,5R)-5-(3,4-diethoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2R,5R)-5-(3,4-diethoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2059909) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is methyl (2R,5R)-5-(3,4-diethoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,5R)-5-(3,4-diethoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2059909
• Molecular Formula: C20H24N2O5S
• Molecular Weight: 404.49 g/mol
• Exact Mass: 404.14
• IUPAC Name: methyl (2R,5R)-5-(3,4-diethoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)N=C3S[C@H](C)C(=O)N32)cc1OCC
• InChI: InChI=1S/C20H24N2O5S/c1-6-26-14-9-8-13(10-15(14)27-7-2)17-16(19(24)25-5)11(3)21-20-22(17)18(23)12(4)28-20/h8-10,12,17H,6-7H2,1-5H3/t12-,17-/m1/s1
• InChIKey: SCFDTKCXLPJMJR-SJKOYZFVSA-N
• XLogP: 3.31
• TPSA: 77.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.49
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2R,5R)-5-(3,4-diethoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (2R,5R)-5-(3,4-diethoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2059909) is methyl (2R,5R)-5-(3,4-diethoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (2R,5R)-5-(3,4-diethoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (2R,5R)-5-(3,4-diethoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)N=C3S[C@H](C)C(=O)N32)cc1OCC.

What is the InChIKey of methyl (2R,5R)-5-(3,4-diethoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is SCFDTKCXLPJMJR-SJKOYZFVSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-6-26-14-9-8-13(10-15(14)27-7-2)17-16(19(24)25-5)11(3)21-20-22(17)18(23)12(4)28-20/h8-10,12,17H,6-7H2,1-5H3/t12-,17-/m1/s1.

What are the key properties of methyl (2R,5R)-5-(3,4-diethoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (2R,5R)-5-(3,4-diethoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 404.49 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,5R)-5-(3,4-diethoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2059909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).