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

C26H29N3O4S — CID 46112221

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

methyl 5-(2,4-dimethylphenyl)-7-ethyl-3-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 46112221) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is methyl 5-(2,4-dimethylphenyl)-7-ethyl-3-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(2,4-dimethylphenyl)-7-ethyl-3-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 46112221
• Molecular Formula: C26H29N3O4S
• Molecular Weight: 479.60 g/mol
• Exact Mass: 479.19
• IUPAC Name: methyl 5-(2,4-dimethylphenyl)-7-ethyl-3-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)C(c2ccc(C)cc2C)N2C(CC(=O)N(C)Cc3ccco3)=CSC2=N1
• InChI: InChI=1S/C26H29N3O4S/c1-6-21-23(25(31)32-5)24(20-10-9-16(2)12-17(20)3)29-18(15-34-26(29)27-21)13-22(30)28(4)14-19-8-7-11-33-19/h7-12,15,24H,6,13-14H2,1-5H3
• InChIKey: LMGVAIVNOSDPTJ-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 75.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.60
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 5-(2,4-dimethylphenyl)-7-ethyl-3-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 46112221) is methyl 5-(2,4-dimethylphenyl)-7-ethyl-3-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 5-(2,4-dimethylphenyl)-7-ethyl-3-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)C(c2ccc(C)cc2C)N2C(CC(=O)N(C)Cc3ccco3)=CSC2=N1.

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

The InChIKey is LMGVAIVNOSDPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-6-21-23(25(31)32-5)24(20-10-9-16(2)12-17(20)3)29-18(15-34-26(29)27-21)13-22(30)28(4)14-19-8-7-11-33-19/h7-12,15,24H,6,13-14H2,1-5H3.

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

methyl 5-(2,4-dimethylphenyl)-7-ethyl-3-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 479.60 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(2,4-dimethylphenyl)-7-ethyl-3-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 46112221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).