tert-butyl 3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C24H31N3O4S — CID 42830738

About tert-butyl 3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

tert-butyl 3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42830738) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is tert-butyl 3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42830738
• Molecular Formula: C24H31N3O4S
• Molecular Weight: 457.60 g/mol
• Exact Mass: 457.20
• IUPAC Name: tert-butyl 3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COCCNC(=O)CC1=CSC2=NC(C)=C(C(=O)OC(C)(C)C)C(c3ccc(C)cc3)N12
• InChI: InChI=1S/C24H31N3O4S/c1-15-7-9-17(10-8-15)21-20(22(29)31-24(3,4)5)16(2)26-23-27(21)18(14-32-23)13-19(28)25-11-12-30-6/h7-10,14,21H,11-13H2,1-6H3,(H,25,28)
• InChIKey: YIKMCPKTFLAYGG-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.60
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of tert-butyl 3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42830738) is tert-butyl 3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for tert-butyl 3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COCCNC(=O)CC1=CSC2=NC(C)=C(C(=O)OC(C)(C)C)C(c3ccc(C)cc3)N12.

What is the InChIKey of tert-butyl 3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is YIKMCPKTFLAYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-15-7-9-17(10-8-15)21-20(22(29)31-24(3,4)5)16(2)26-23-27(21)18(14-32-23)13-19(28)25-11-12-30-6/h7-10,14,21H,11-13H2,1-6H3,(H,25,28).

What are the key properties of tert-butyl 3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

tert-butyl 3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 457.60 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42830738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).