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

C26H34N4O5S — CID 98325928

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

ethyl (5R)-5-(3-methoxyphenyl)-7-methyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98325928) has the molecular formula C26H34N4O5S and a molecular weight of 514.65 g/mol. Its IUPAC name is ethyl (5R)-5-(3-methoxyphenyl)-7-methyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-5-(3-methoxyphenyl)-7-methyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98325928
• Molecular Formula: C26H34N4O5S
• Molecular Weight: 514.65 g/mol
• Exact Mass: 514.22
• IUPAC Name: ethyl (5R)-5-(3-methoxyphenyl)-7-methyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCCN3CCOCC3)N2[C@@H]1c1cccc(OC)c1
• InChI: InChI=1S/C26H34N4O5S/c1-4-35-25(32)23-18(2)28-26-30(24(23)19-7-5-8-21(15-19)33-3)20(17-36-26)16-22(31)27-9-6-10-29-11-13-34-14-12-29/h5,7-8,15,17,24H,4,6,9-14,16H2,1-3H3,(H,27,31)/t24-/m1/s1
• InChIKey: ZPWKKBODSYNLII-XMMPIXPASA-N
• XLogP: 3.06
• TPSA: 92.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.65
LogP ≤ 5	3.06
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 ethyl (5R)-5-(3-methoxyphenyl)-7-methyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5R)-5-(3-methoxyphenyl)-7-methyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98325928) is ethyl (5R)-5-(3-methoxyphenyl)-7-methyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5R)-5-(3-methoxyphenyl)-7-methyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCCN3CCOCC3)N2[C@@H]1c1cccc(OC)c1.

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

The InChIKey is ZPWKKBODSYNLII-XMMPIXPASA-N. The full InChI is InChI=1S/C26H34N4O5S/c1-4-35-25(32)23-18(2)28-26-30(24(23)19-7-5-8-21(15-19)33-3)20(17-36-26)16-22(31)27-9-6-10-29-11-13-34-14-12-29/h5,7-8,15,17,24H,4,6,9-14,16H2,1-3H3,(H,27,31)/t24-/m1/s1.

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

ethyl (5R)-5-(3-methoxyphenyl)-7-methyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 514.65 g/mol, XLogP of 3.06, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-5-(3-methoxyphenyl)-7-methyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98325928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).