methyl 3-[2-(tert-butylamino)-2-oxoethyl]-7-ethyl-5-(3-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C22H26FN3O3S — CID 42882523

About methyl 3-[2-(tert-butylamino)-2-oxoethyl]-7-ethyl-5-(3-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl 3-[2-(tert-butylamino)-2-oxoethyl]-7-ethyl-5-(3-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42882523) has the molecular formula C22H26FN3O3S and a molecular weight of 431.53 g/mol. Its IUPAC name is methyl 3-[2-(tert-butylamino)-2-oxoethyl]-7-ethyl-5-(3-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[2-(tert-butylamino)-2-oxoethyl]-7-ethyl-5-(3-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42882523
• Molecular Formula: C22H26FN3O3S
• Molecular Weight: 431.53 g/mol
• Exact Mass: 431.17
• IUPAC Name: methyl 3-[2-(tert-butylamino)-2-oxoethyl]-7-ethyl-5-(3-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)C(c2cccc(F)c2)N2C(CC(=O)NC(C)(C)C)=CSC2=N1
• InChI: InChI=1S/C22H26FN3O3S/c1-6-16-18(20(28)29-5)19(13-8-7-9-14(23)10-13)26-15(12-30-21(26)24-16)11-17(27)25-22(2,3)4/h7-10,12,19H,6,11H2,1-5H3,(H,25,27)
• InChIKey: YXZRUXJACFMDEH-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.53
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 3-[2-(tert-butylamino)-2-oxoethyl]-7-ethyl-5-(3-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42882523) is methyl 3-[2-(tert-butylamino)-2-oxoethyl]-7-ethyl-5-(3-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 3-[2-(tert-butylamino)-2-oxoethyl]-7-ethyl-5-(3-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)C(c2cccc(F)c2)N2C(CC(=O)NC(C)(C)C)=CSC2=N1.

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

The InChIKey is YXZRUXJACFMDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3S/c1-6-16-18(20(28)29-5)19(13-8-7-9-14(23)10-13)26-15(12-30-21(26)24-16)11-17(27)25-22(2,3)4/h7-10,12,19H,6,11H2,1-5H3,(H,25,27).

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

methyl 3-[2-(tert-butylamino)-2-oxoethyl]-7-ethyl-5-(3-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 431.53 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-(tert-butylamino)-2-oxoethyl]-7-ethyl-5-(3-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42882523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).