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

C26H35N3O4S — CID 42828778

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

2-methoxyethyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42828778) has the molecular formula C26H35N3O4S and a molecular weight of 485.65 g/mol. Its IUPAC name is 2-methoxyethyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42828778
• Molecular Formula: C26H35N3O4S
• Molecular Weight: 485.65 g/mol
• Exact Mass: 485.23
• IUPAC Name: 2-methoxyethyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-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(C)C)cc3)N12
• InChI: InChI=1S/C26H35N3O4S/c1-7-17(4)27-22(30)14-21-15-34-26-28-18(5)23(25(31)33-13-12-32-6)24(29(21)26)20-10-8-19(9-11-20)16(2)3/h8-11,15-17,24H,7,12-14H2,1-6H3,(H,27,30)
• InChIKey: PVAQZGMTDNLWGK-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.65
LogP ≤ 5	4.88
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]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methoxyethyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42828778) is 2-methoxyethyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-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]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for 2-methoxyethyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-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(C)C)cc3)N12.

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

The InChIKey is PVAQZGMTDNLWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4S/c1-7-17(4)27-22(30)14-21-15-34-26-28-18(5)23(25(31)33-13-12-32-6)24(29(21)26)20-10-8-19(9-11-20)16(2)3/h8-11,15-17,24H,7,12-14H2,1-6H3,(H,27,30).

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

2-methoxyethyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 485.65 g/mol, XLogP of 4.88, 10 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]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42828778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).