propan-2-yl 5-(3,4-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H30N4O5S — CID 42831728

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

propan-2-yl 5-(3,4-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42831728) has the molecular formula C27H30N4O5S and a molecular weight of 522.63 g/mol. Its IUPAC name is propan-2-yl 5-(3,4-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 5-(3,4-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42831728
• Molecular Formula: C27H30N4O5S
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.19
• IUPAC Name: propan-2-yl 5-(3,4-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1ccc(C2C(C(=O)OC(C)C)=C(C)N=C3SC=C(CC(=O)NCc4cccnc4)N32)cc1OC
• InChI: InChI=1S/C27H30N4O5S/c1-16(2)36-26(33)24-17(3)30-27-31(25(24)19-8-9-21(34-4)22(11-19)35-5)20(15-37-27)12-23(32)29-14-18-7-6-10-28-13-18/h6-11,13,15-16,25H,12,14H2,1-5H3,(H,29,32)
• InChIKey: KMWVQSZACLSKDE-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 102.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 5-(3,4-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42831728) is propan-2-yl 5-(3,4-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl 5-(3,4-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1ccc(C2C(C(=O)OC(C)C)=C(C)N=C3SC=C(CC(=O)NCc4cccnc4)N32)cc1OC.

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

The InChIKey is KMWVQSZACLSKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5S/c1-16(2)36-26(33)24-17(3)30-27-31(25(24)19-8-9-21(34-4)22(11-19)35-5)20(15-37-27)12-23(32)29-14-18-7-6-10-28-13-18/h6-11,13,15-16,25H,12,14H2,1-5H3,(H,29,32).

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

propan-2-yl 5-(3,4-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 522.63 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-(3,4-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42831728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).