benzyl 7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H34N4O3S — CID 42831153

About benzyl 7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

benzyl 7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42831153) has the molecular formula C33H34N4O3S and a molecular weight of 566.73 g/mol. Its IUPAC name is benzyl 7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl 7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42831153
• Molecular Formula: C33H34N4O3S
• Molecular Weight: 566.73 g/mol
• Exact Mass: 566.24
• IUPAC Name: benzyl 7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2)C(c2ccc(C(C)C)cc2)N2C(CC(=O)NCCc3ccccn3)=CSC2=N1
• InChI: InChI=1S/C33H34N4O3S/c1-22(2)25-12-14-26(15-13-25)31-30(32(39)40-20-24-9-5-4-6-10-24)23(3)36-33-37(31)28(21-41-33)19-29(38)35-18-16-27-11-7-8-17-34-27/h4-15,17,21-22,31H,16,18-20H2,1-3H3,(H,35,38)
• InChIKey: BECQLVNAPMTUNW-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 83.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.73
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl 7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of benzyl 7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42831153) is benzyl 7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for benzyl 7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for benzyl 7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2ccc(C(C)C)cc2)N2C(CC(=O)NCCc3ccccn3)=CSC2=N1.

What is the InChIKey of benzyl 7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is BECQLVNAPMTUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O3S/c1-22(2)25-12-14-26(15-13-25)31-30(32(39)40-20-24-9-5-4-6-10-24)23(3)36-33-37(31)28(21-41-33)19-29(38)35-18-16-27-11-7-8-17-34-27/h4-15,17,21-22,31H,16,18-20H2,1-3H3,(H,35,38).

What are the key properties of benzyl 7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

benzyl 7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 566.73 g/mol, XLogP of 6.27, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42831153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).