2-methoxyethyl 7-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H33N3O5S — CID 42830624

About 2-methoxyethyl 7-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methoxyethyl 7-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42830624) has the molecular formula C29H33N3O5S and a molecular weight of 535.67 g/mol. Its IUPAC name is 2-methoxyethyl 7-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 7-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42830624
• Molecular Formula: C29H33N3O5S
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.21
• IUPAC Name: 2-methoxyethyl 7-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC(C)C)N2C1c1cccc(OCc2ccccc2)c1
• InChI: InChI=1S/C29H33N3O5S/c1-19(2)30-25(33)16-23-18-38-29-31-20(3)26(28(34)36-14-13-35-4)27(32(23)29)22-11-8-12-24(15-22)37-17-21-9-6-5-7-10-21/h5-12,15,18-19,27H,13-14,16-17H2,1-4H3,(H,30,33)
• InChIKey: UCDKOFRWXVCUHT-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-oxo-2-(propan-2-ylamino)ethyl]-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methoxyethyl 7-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42830624) is 2-methoxyethyl 7-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methoxyethyl 7-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC(C)C)N2C1c1cccc(OCc2ccccc2)c1.

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

The InChIKey is UCDKOFRWXVCUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O5S/c1-19(2)30-25(33)16-23-18-38-29-31-20(3)26(28(34)36-14-13-35-4)27(32(23)29)22-11-8-12-24(15-22)37-17-21-9-6-5-7-10-21/h5-12,15,18-19,27H,13-14,16-17H2,1-4H3,(H,30,33).

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

2-methoxyethyl 7-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 535.67 g/mol, XLogP of 4.94, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 7-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42830624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).