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

C23H29N3O4S — CID 42882655

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

methyl 5-(2,4-dimethylphenyl)-3-[2-(3-methoxypropylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42882655) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is methyl 5-(2,4-dimethylphenyl)-3-[2-(3-methoxypropylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(2,4-dimethylphenyl)-3-[2-(3-methoxypropylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42882655
• Molecular Formula: C23H29N3O4S
• Molecular Weight: 443.57 g/mol
• Exact Mass: 443.19
• IUPAC Name: methyl 5-(2,4-dimethylphenyl)-3-[2-(3-methoxypropylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COCCCNC(=O)CC1=CSC2=NC(C)=C(C(=O)OC)C(c3ccc(C)cc3C)N12
• InChI: InChI=1S/C23H29N3O4S/c1-14-7-8-18(15(2)11-14)21-20(22(28)30-5)16(3)25-23-26(21)17(13-31-23)12-19(27)24-9-6-10-29-4/h7-8,11,13,21H,6,9-10,12H2,1-5H3,(H,24,27)
• InChIKey: XZFZSCKZYWXISS-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.57
LogP ≤ 5	3.59
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 methyl 5-(2,4-dimethylphenyl)-3-[2-(3-methoxypropylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl 5-(2,4-dimethylphenyl)-3-[2-(3-methoxypropylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42882655) is methyl 5-(2,4-dimethylphenyl)-3-[2-(3-methoxypropylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

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

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

The InChIKey is XZFZSCKZYWXISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-14-7-8-18(15(2)11-14)21-20(22(28)30-5)16(3)25-23-26(21)17(13-31-23)12-19(27)24-9-6-10-29-4/h7-8,11,13,21H,6,9-10,12H2,1-5H3,(H,24,27).

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

methyl 5-(2,4-dimethylphenyl)-3-[2-(3-methoxypropylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 443.57 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(2,4-dimethylphenyl)-3-[2-(3-methoxypropylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42882655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).