propan-2-yl 5-(3-methoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H34N4O5S — CID 42832887

About propan-2-yl 5-(3-methoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl 5-(3-methoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42832887) has the molecular formula C26H34N4O5S and a molecular weight of 514.65 g/mol. Its IUPAC name is propan-2-yl 5-(3-methoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 5-(3-methoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42832887
• Molecular Formula: C26H34N4O5S
• Molecular Weight: 514.65 g/mol
• Exact Mass: 514.22
• IUPAC Name: propan-2-yl 5-(3-methoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1cccc(C2C(C(=O)OC(C)C)=C(C)N=C3SC=C(CC(=O)NCCN4CCOCC4)N32)c1
• InChI: InChI=1S/C26H34N4O5S/c1-17(2)35-25(32)23-18(3)28-26-30(24(23)19-6-5-7-21(14-19)33-4)20(16-36-26)15-22(31)27-8-9-29-10-12-34-13-11-29/h5-7,14,16-17,24H,8-13,15H2,1-4H3,(H,27,31)
• InChIKey: ULIACTPBAXOILN-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 92.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• 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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-(3-methoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl 5-(3-methoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42832887) is propan-2-yl 5-(3-methoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl 5-(3-methoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1cccc(C2C(C(=O)OC(C)C)=C(C)N=C3SC=C(CC(=O)NCCN4CCOCC4)N32)c1.

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

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

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

propan-2-yl 5-(3-methoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-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, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-(3-methoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42832887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).