2-methoxyethyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H33N3O4S — CID 42830670

About 2-methoxyethyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methoxyethyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42830670) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is 2-methoxyethyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42830670
• Molecular Formula: C25H33N3O4S
• Molecular Weight: 471.62 g/mol
• Exact Mass: 471.22
• IUPAC Name: 2-methoxyethyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC(C)NC(=O)CC1=CSC2=NC(C)=C(C(=O)OCCOC)C(c3ccc(C)cc3C)N12
• InChI: InChI=1S/C25H33N3O4S/c1-7-17(4)26-21(29)13-19-14-33-25-27-18(5)22(24(30)32-11-10-31-6)23(28(19)25)20-9-8-15(2)12-16(20)3/h8-9,12,14,17,23H,7,10-11,13H2,1-6H3,(H,26,29)
• InChIKey: QIEZTWTWDQHATI-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.62
LogP ≤ 5	4.37
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 2-methoxyethyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methoxyethyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42830670) is 2-methoxyethyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for 2-methoxyethyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for 2-methoxyethyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC(C)NC(=O)CC1=CSC2=NC(C)=C(C(=O)OCCOC)C(c3ccc(C)cc3C)N12.

What is the InChIKey of 2-methoxyethyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is QIEZTWTWDQHATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-7-17(4)26-21(29)13-19-14-33-25-27-18(5)22(24(30)32-11-10-31-6)23(28(19)25)20-9-8-15(2)12-16(20)3/h8-9,12,14,17,23H,7,10-11,13H2,1-6H3,(H,26,29).

What are the key properties of 2-methoxyethyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

2-methoxyethyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 471.62 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42830670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).