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

C31H36N4O5S — CID 42829972

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

methyl 7-ethyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42829972) has the molecular formula C31H36N4O5S and a molecular weight of 576.72 g/mol. Its IUPAC name is methyl 7-ethyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 7-ethyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42829972
• Molecular Formula: C31H36N4O5S
• Molecular Weight: 576.72 g/mol
• Exact Mass: 576.24
• IUPAC Name: methyl 7-ethyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)C(c2cccc(OCc3ccccc3)c2)N2C(CC(=O)NCCN3CCOCC3)=CSC2=N1
• InChI: InChI=1S/C31H36N4O5S/c1-3-26-28(30(37)38-2)29(23-10-7-11-25(18-23)40-20-22-8-5-4-6-9-22)35-24(21-41-31(35)33-26)19-27(36)32-12-13-34-14-16-39-17-15-34/h4-11,18,21,29H,3,12-17,19-20H2,1-2H3,(H,32,36)
• InChIKey: HMEMPQKFFNDACB-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 92.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.72
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 7-ethyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42829972) is methyl 7-ethyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 7-ethyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)C(c2cccc(OCc3ccccc3)c2)N2C(CC(=O)NCCN3CCOCC3)=CSC2=N1.

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

The InChIKey is HMEMPQKFFNDACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O5S/c1-3-26-28(30(37)38-2)29(23-10-7-11-25(18-23)40-20-22-8-5-4-6-9-22)35-24(21-41-31(35)33-26)19-27(36)32-12-13-34-14-16-39-17-15-34/h4-11,18,21,29H,3,12-17,19-20H2,1-2H3,(H,32,36).

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

methyl 7-ethyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 576.72 g/mol, XLogP of 4.24, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-ethyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42829972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).