propan-2-yl 5-(2,5-dimethylphenyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H27F3N4O3S — CID 42831780

About propan-2-yl 5-(2,5-dimethylphenyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl 5-(2,5-dimethylphenyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42831780) has the molecular formula C27H27F3N4O3S and a molecular weight of 544.60 g/mol. Its IUPAC name is propan-2-yl 5-(2,5-dimethylphenyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 5-(2,5-dimethylphenyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42831780
• Molecular Formula: C27H27F3N4O3S
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.18
• IUPAC Name: propan-2-yl 5-(2,5-dimethylphenyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: Cc1ccc(C)c(C2C(C(=O)OC(C)C)=C(C(F)(F)F)N=C3SC=C(CC(=O)NCc4cccnc4)N32)c1
• InChI: InChI=1S/C27H27F3N4O3S/c1-15(2)37-25(36)22-23(20-10-16(3)7-8-17(20)4)34-19(14-38-26(34)33-24(22)27(28,29)30)11-21(35)32-13-18-6-5-9-31-12-18/h5-10,12,14-15,23H,11,13H2,1-4H3,(H,32,35)
• InChIKey: DGHZDOJWQKYWHQ-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 83.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.60
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-(2,5-dimethylphenyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl 5-(2,5-dimethylphenyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42831780) is propan-2-yl 5-(2,5-dimethylphenyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl 5-(2,5-dimethylphenyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl 5-(2,5-dimethylphenyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is Cc1ccc(C)c(C2C(C(=O)OC(C)C)=C(C(F)(F)F)N=C3SC=C(CC(=O)NCc4cccnc4)N32)c1.

What is the InChIKey of propan-2-yl 5-(2,5-dimethylphenyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is DGHZDOJWQKYWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O3S/c1-15(2)37-25(36)22-23(20-10-16(3)7-8-17(20)4)34-19(14-38-26(34)33-24(22)27(28,29)30)11-21(35)32-13-18-6-5-9-31-12-18/h5-10,12,14-15,23H,11,13H2,1-4H3,(H,32,35).

What are the key properties of propan-2-yl 5-(2,5-dimethylphenyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

propan-2-yl 5-(2,5-dimethylphenyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 544.60 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-(2,5-dimethylphenyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42831780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).