2-methoxyethyl 3-[2-(diethylamino)-2-oxoethyl]-5-(3,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H33N3O6S — CID 42829920

About 2-methoxyethyl 3-[2-(diethylamino)-2-oxoethyl]-5-(3,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methoxyethyl 3-[2-(diethylamino)-2-oxoethyl]-5-(3,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42829920) has the molecular formula C25H33N3O6S and a molecular weight of 503.62 g/mol. Its IUPAC name is 2-methoxyethyl 3-[2-(diethylamino)-2-oxoethyl]-5-(3,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 3-[2-(diethylamino)-2-oxoethyl]-5-(3,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42829920
• Molecular Formula: C25H33N3O6S
• Molecular Weight: 503.62 g/mol
• Exact Mass: 503.21
• IUPAC Name: 2-methoxyethyl 3-[2-(diethylamino)-2-oxoethyl]-5-(3,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCN(CC)C(=O)CC1=CSC2=NC(C)=C(C(=O)OCCOC)C(c3ccc(OC)c(OC)c3)N12
• InChI: InChI=1S/C25H33N3O6S/c1-7-27(8-2)21(29)14-18-15-35-25-26-16(3)22(24(30)34-12-11-31-4)23(28(18)25)17-9-10-19(32-5)20(13-17)33-6/h9-10,13,15,23H,7-8,11-12,14H2,1-6H3
• InChIKey: OXINCMNPCJCWGO-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 89.90 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.62
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-methoxyethyl 3-[2-(diethylamino)-2-oxoethyl]-5-(3,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42829920) is 2-methoxyethyl 3-[2-(diethylamino)-2-oxoethyl]-5-(3,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methoxyethyl 3-[2-(diethylamino)-2-oxoethyl]-5-(3,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCN(CC)C(=O)CC1=CSC2=NC(C)=C(C(=O)OCCOC)C(c3ccc(OC)c(OC)c3)N12.

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

The InChIKey is OXINCMNPCJCWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O6S/c1-7-27(8-2)21(29)14-18-15-35-25-26-16(3)22(24(30)34-12-11-31-4)23(28(18)25)17-9-10-19(32-5)20(13-17)33-6/h9-10,13,15,23H,7-8,11-12,14H2,1-6H3.

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

2-methoxyethyl 3-[2-(diethylamino)-2-oxoethyl]-5-(3,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 503.62 g/mol, XLogP of 3.73, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 3-[2-(diethylamino)-2-oxoethyl]-5-(3,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42829920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).