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

C27H29N3O4S — CID 98154728

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

methyl (5R)-5-(2,4-dimethylphenyl)-7-ethyl-3-[2-(4-methoxyanilino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98154728) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is methyl (5R)-5-(2,4-dimethylphenyl)-7-ethyl-3-[2-(4-methoxyanilino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5R)-5-(2,4-dimethylphenyl)-7-ethyl-3-[2-(4-methoxyanilino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98154728
• Molecular Formula: C27H29N3O4S
• Molecular Weight: 491.61 g/mol
• Exact Mass: 491.19
• IUPAC Name: methyl (5R)-5-(2,4-dimethylphenyl)-7-ethyl-3-[2-(4-methoxyanilino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@@H](c2ccc(C)cc2C)N2C(CC(=O)Nc3ccc(OC)cc3)=CSC2=N1
• InChI: InChI=1S/C27H29N3O4S/c1-6-22-24(26(32)34-5)25(21-12-7-16(2)13-17(21)3)30-19(15-35-27(30)29-22)14-23(31)28-18-8-10-20(33-4)11-9-18/h7-13,15,25H,6,14H2,1-5H3,(H,28,31)/t25-/m1/s1
• InChIKey: HMJGEIJTSAHXOK-RUZDIDTESA-N
• XLogP: 5.48
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.61
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl (5R)-5-(2,4-dimethylphenyl)-7-ethyl-3-[2-(4-methoxyanilino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98154728) is methyl (5R)-5-(2,4-dimethylphenyl)-7-ethyl-3-[2-(4-methoxyanilino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (5R)-5-(2,4-dimethylphenyl)-7-ethyl-3-[2-(4-methoxyanilino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@@H](c2ccc(C)cc2C)N2C(CC(=O)Nc3ccc(OC)cc3)=CSC2=N1.

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

The InChIKey is HMJGEIJTSAHXOK-RUZDIDTESA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-6-22-24(26(32)34-5)25(21-12-7-16(2)13-17(21)3)30-19(15-35-27(30)29-22)14-23(31)28-18-8-10-20(33-4)11-9-18/h7-13,15,25H,6,14H2,1-5H3,(H,28,31)/t25-/m1/s1.

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

methyl (5R)-5-(2,4-dimethylphenyl)-7-ethyl-3-[2-(4-methoxyanilino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 491.61 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5R)-5-(2,4-dimethylphenyl)-7-ethyl-3-[2-(4-methoxyanilino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98154728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).