methyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(2,5-dimethoxyphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C23H27N3O5S — CID 98388544

About methyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(2,5-dimethoxyphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(2,5-dimethoxyphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98388544) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is methyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(2,5-dimethoxyphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(2,5-dimethoxyphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98388544
• Molecular Formula: C23H27N3O5S
• Molecular Weight: 457.55 g/mol
• Exact Mass: 457.17
• IUPAC Name: methyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(2,5-dimethoxyphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@@H](c2cc(OC)ccc2OC)N2C(CC(=O)NC3CC3)=CSC2=N1
• InChI: InChI=1S/C23H27N3O5S/c1-5-17-20(22(28)31-4)21(16-11-15(29-2)8-9-18(16)30-3)26-14(12-32-23(26)25-17)10-19(27)24-13-6-7-13/h8-9,11-13,21H,5-7,10H2,1-4H3,(H,24,27)/t21-/m1/s1
• InChIKey: OVFSKTZKKKTJNC-OAQYLSRUSA-N
• XLogP: 3.51
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.55
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(2,5-dimethoxyphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(2,5-dimethoxyphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98388544) is methyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(2,5-dimethoxyphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(2,5-dimethoxyphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(2,5-dimethoxyphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@@H](c2cc(OC)ccc2OC)N2C(CC(=O)NC3CC3)=CSC2=N1.

What is the InChIKey of methyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(2,5-dimethoxyphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is OVFSKTZKKKTJNC-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-5-17-20(22(28)31-4)21(16-11-15(29-2)8-9-18(16)30-3)26-14(12-32-23(26)25-17)10-19(27)24-13-6-7-13/h8-9,11-13,21H,5-7,10H2,1-4H3,(H,24,27)/t21-/m1/s1.

What are the key properties of methyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(2,5-dimethoxyphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(2,5-dimethoxyphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 457.55 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(2,5-dimethoxyphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98388544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).