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

C26H34N4O5S — CID 46111956

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

2-methoxyethyl 7-methyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 46111956) has the molecular formula C26H34N4O5S and a molecular weight of 514.65 g/mol. Its IUPAC name is 2-methoxyethyl 7-methyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 7-methyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 46111956
• Molecular Formula: C26H34N4O5S
• Molecular Weight: 514.65 g/mol
• Exact Mass: 514.22
• IUPAC Name: 2-methoxyethyl 7-methyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCCN3CCOCC3)N2C1c1ccccc1
• InChI: InChI=1S/C26H34N4O5S/c1-19-23(25(32)35-16-15-33-2)24(20-7-4-3-5-8-20)30-21(18-36-26(30)28-19)17-22(31)27-9-6-10-29-11-13-34-14-12-29/h3-5,7-8,18,24H,6,9-17H2,1-2H3,(H,27,31)
• InChIKey: CBBCSXBKEZGNRD-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 92.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.65
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
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 7-methyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methoxyethyl 7-methyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 46111956) is 2-methoxyethyl 7-methyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methoxyethyl 7-methyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCCN3CCOCC3)N2C1c1ccccc1.

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

The InChIKey is CBBCSXBKEZGNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O5S/c1-19-23(25(32)35-16-15-33-2)24(20-7-4-3-5-8-20)30-21(18-36-26(30)28-19)17-22(31)27-9-6-10-29-11-13-34-14-12-29/h3-5,7-8,18,24H,6,9-17H2,1-2H3,(H,27,31).

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

2-methoxyethyl 7-methyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 514.65 g/mol, XLogP of 2.68, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 7-methyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 46111956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).