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

C23H27N3O3S — CID 98205753

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

methyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98205753) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is methyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98205753
• Molecular Formula: C23H27N3O3S
• Molecular Weight: 425.55 g/mol
• Exact Mass: 425.18
• IUPAC Name: methyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@@H](c2cc(C)ccc2C)N2C(CC(=O)NC3CC3)=CSC2=N1
• InChI: InChI=1S/C23H27N3O3S/c1-5-18-20(22(28)29-4)21(17-10-13(2)6-7-14(17)3)26-16(12-30-23(26)25-18)11-19(27)24-15-8-9-15/h6-7,10,12,15,21H,5,8-9,11H2,1-4H3,(H,24,27)/t21-/m1/s1
• InChIKey: IASSNUCBIPWWSA-OAQYLSRUSA-N
• XLogP: 4.11
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.55
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98205753) is methyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@@H](c2cc(C)ccc2C)N2C(CC(=O)NC3CC3)=CSC2=N1.

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

The InChIKey is IASSNUCBIPWWSA-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-5-18-20(22(28)29-4)21(17-10-13(2)6-7-14(17)3)26-16(12-30-23(26)25-18)11-19(27)24-15-8-9-15/h6-7,10,12,15,21H,5,8-9,11H2,1-4H3,(H,24,27)/t21-/m1/s1.

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

methyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 425.55 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98205753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).