propan-2-yl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H36N4O3S — CID 42832870

About propan-2-yl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42832870) has the molecular formula C26H36N4O3S and a molecular weight of 484.67 g/mol. Its IUPAC name is propan-2-yl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42832870
• Molecular Formula: C26H36N4O3S
• Molecular Weight: 484.67 g/mol
• Exact Mass: 484.25
• IUPAC Name: propan-2-yl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)C(c2ccc(C(C)C)cc2)N2C(CC(=O)NCCN(C)C)=CSC2=N1
• InChI: InChI=1S/C26H36N4O3S/c1-16(2)19-8-10-20(11-9-19)24-23(25(32)33-17(3)4)18(5)28-26-30(24)21(15-34-26)14-22(31)27-12-13-29(6)7/h8-11,15-17,24H,12-14H2,1-7H3,(H,27,31)
• InChIKey: CMQQKAOJMDQDFO-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 74.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.67
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42832870) is propan-2-yl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)C(c2ccc(C(C)C)cc2)N2C(CC(=O)NCCN(C)C)=CSC2=N1.

What is the InChIKey of propan-2-yl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is CMQQKAOJMDQDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O3S/c1-16(2)19-8-10-20(11-9-19)24-23(25(32)33-17(3)4)18(5)28-26-30(24)21(15-34-26)14-22(31)27-12-13-29(6)7/h8-11,15-17,24H,12-14H2,1-7H3,(H,27,31).

What are the key properties of propan-2-yl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

propan-2-yl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 484.67 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42832870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).