2-methoxyethyl 7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H30N4O5S — CID 42827751

About 2-methoxyethyl 7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methoxyethyl 7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42827751) has the molecular formula C31H30N4O5S and a molecular weight of 570.67 g/mol. Its IUPAC name is 2-methoxyethyl 7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42827751
• Molecular Formula: C31H30N4O5S
• Molecular Weight: 570.67 g/mol
• Exact Mass: 570.19
• IUPAC Name: 2-methoxyethyl 7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3cccnc3)N2C1c1cccc(Oc2ccccc2)c1
• InChI: InChI=1S/C31H30N4O5S/c1-21-28(30(37)39-15-14-38-2)29(23-9-6-12-26(16-23)40-25-10-4-3-5-11-25)35-24(20-41-31(35)34-21)17-27(36)33-19-22-8-7-13-32-18-22/h3-13,16,18,20,29H,14-15,17,19H2,1-2H3,(H,33,36)
• InChIKey: WWKRNTWJKLXOIC-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 102.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.67
LogP ≤ 5	5.34
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-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methoxyethyl 7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42827751) is 2-methoxyethyl 7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methoxyethyl 7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3cccnc3)N2C1c1cccc(Oc2ccccc2)c1.

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

The InChIKey is WWKRNTWJKLXOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O5S/c1-21-28(30(37)39-15-14-38-2)29(23-9-6-12-26(16-23)40-25-10-4-3-5-11-25)35-24(20-41-31(35)34-21)17-27(36)33-19-22-8-7-13-32-18-22/h3-13,16,18,20,29H,14-15,17,19H2,1-2H3,(H,33,36).

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

2-methoxyethyl 7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 570.67 g/mol, XLogP of 5.34, 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-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42827751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).