ethyl (5R)-5-(2,5-dimethoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H32N4O5S — CID 98373305

About ethyl (5R)-5-(2,5-dimethoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5R)-5-(2,5-dimethoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98373305) has the molecular formula C25H32N4O5S and a molecular weight of 500.62 g/mol. Its IUPAC name is ethyl (5R)-5-(2,5-dimethoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-5-(2,5-dimethoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98373305
• Molecular Formula: C25H32N4O5S
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.21
• IUPAC Name: ethyl (5R)-5-(2,5-dimethoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCN(C)CC3)N2[C@@H]1c1cc(OC)ccc1OC
• InChI: InChI=1S/C25H32N4O5S/c1-6-34-24(31)22-16(2)26-25-29(23(22)19-14-18(32-4)7-8-20(19)33-5)17(15-35-25)13-21(30)28-11-9-27(3)10-12-28/h7-8,14-15,23H,6,9-13H2,1-5H3/t23-/m1/s1
• InChIKey: MMVPXIDVVDLWOJ-HSZRJFAPSA-N
• XLogP: 3.01
• TPSA: 83.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (5R)-5-(2,5-dimethoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98373305) is ethyl (5R)-5-(2,5-dimethoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5R)-5-(2,5-dimethoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCN(C)CC3)N2[C@@H]1c1cc(OC)ccc1OC.

What is the InChIKey of ethyl (5R)-5-(2,5-dimethoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is MMVPXIDVVDLWOJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H32N4O5S/c1-6-34-24(31)22-16(2)26-25-29(23(22)19-14-18(32-4)7-8-20(19)33-5)17(15-35-25)13-21(30)28-11-9-27(3)10-12-28/h7-8,14-15,23H,6,9-13H2,1-5H3/t23-/m1/s1.

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

ethyl (5R)-5-(2,5-dimethoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 500.62 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-5-(2,5-dimethoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98373305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).