propan-2-yl 5-(2,5-dimethoxyphenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H33N3O5S — CID 42832866

About propan-2-yl 5-(2,5-dimethoxyphenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl 5-(2,5-dimethoxyphenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42832866) has the molecular formula C25H33N3O5S and a molecular weight of 487.62 g/mol. Its IUPAC name is propan-2-yl 5-(2,5-dimethoxyphenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 5-(2,5-dimethoxyphenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42832866
• Molecular Formula: C25H33N3O5S
• Molecular Weight: 487.62 g/mol
• Exact Mass: 487.21
• IUPAC Name: propan-2-yl 5-(2,5-dimethoxyphenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1ccc(OC)c(C2C(C(=O)OC(C)C)=C(C)N=C3SC=C(CC(=O)NCC(C)C)N32)c1
• InChI: InChI=1S/C25H33N3O5S/c1-14(2)12-26-21(29)10-17-13-34-25-27-16(5)22(24(30)33-15(3)4)23(28(17)25)19-11-18(31-6)8-9-20(19)32-7/h8-9,11,13-15,23H,10,12H2,1-7H3,(H,26,29)
• InChIKey: KSUZIXGLZBQZNR-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.62
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 5-(2,5-dimethoxyphenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42832866) is propan-2-yl 5-(2,5-dimethoxyphenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl 5-(2,5-dimethoxyphenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1ccc(OC)c(C2C(C(=O)OC(C)C)=C(C)N=C3SC=C(CC(=O)NCC(C)C)N32)c1.

What is the InChIKey of propan-2-yl 5-(2,5-dimethoxyphenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is KSUZIXGLZBQZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5S/c1-14(2)12-26-21(29)10-17-13-34-25-27-16(5)22(24(30)33-15(3)4)23(28(17)25)19-11-18(31-6)8-9-20(19)32-7/h8-9,11,13-15,23H,10,12H2,1-7H3,(H,26,29).

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

propan-2-yl 5-(2,5-dimethoxyphenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 487.62 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-(2,5-dimethoxyphenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42832866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).