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

C25H26N2O5S — CID 2142545

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

methyl (2R,5R)-2-ethyl-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2142545) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is methyl (2R,5R)-2-ethyl-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,5R)-2-ethyl-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2142545
• Molecular Formula: C25H26N2O5S
• Molecular Weight: 466.56 g/mol
• Exact Mass: 466.16
• IUPAC Name: methyl (2R,5R)-2-ethyl-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC[C@H]1SC2=NC(C)=C(C(=O)OC)[C@@H](c3ccc(OCc4ccccc4)c(OC)c3)N2C1=O
• InChI: InChI=1S/C25H26N2O5S/c1-5-20-23(28)27-22(21(24(29)31-4)15(2)26-25(27)33-20)17-11-12-18(19(13-17)30-3)32-14-16-9-7-6-8-10-16/h6-13,20,22H,5,14H2,1-4H3/t20-,22-/m1/s1
• InChIKey: YYINBVZKMFWTMH-IFMALSPDSA-N
• XLogP: 4.49
• TPSA: 77.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.56
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl (2R,5R)-2-ethyl-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2142545) is methyl (2R,5R)-2-ethyl-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2R,5R)-2-ethyl-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC[C@H]1SC2=NC(C)=C(C(=O)OC)[C@@H](c3ccc(OCc4ccccc4)c(OC)c3)N2C1=O.

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

The InChIKey is YYINBVZKMFWTMH-IFMALSPDSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-5-20-23(28)27-22(21(24(29)31-4)15(2)26-25(27)33-20)17-11-12-18(19(13-17)30-3)32-14-16-9-7-6-8-10-16/h6-13,20,22H,5,14H2,1-4H3/t20-,22-/m1/s1.

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

methyl (2R,5R)-2-ethyl-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 466.56 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,5R)-2-ethyl-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2142545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).