ethyl 6-[[4-[(4-ethoxy-2-methyl-4-oxobutan-2-yl)-methylcarbamothioyl]piperazin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C24H36N6O4S2 — CID 154953869

About ethyl 6-[[4-[(4-ethoxy-2-methyl-4-oxobutan-2-yl)-methylcarbamothioyl]piperazin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

ethyl 6-[[4-[(4-ethoxy-2-methyl-4-oxobutan-2-yl)-methylcarbamothioyl]piperazin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 154953869) has the molecular formula C24H36N6O4S2 and a molecular weight of 536.72 g/mol. Its IUPAC name is ethyl 6-[[4-[(4-ethoxy-2-methyl-4-oxobutan-2-yl)-methylcarbamothioyl]piperazin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[[4-[(4-ethoxy-2-methyl-4-oxobutan-2-yl)-methylcarbamothioyl]piperazin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 154953869
• Molecular Formula: C24H36N6O4S2
• Molecular Weight: 536.72 g/mol
• Exact Mass: 536.22
• IUPAC Name: ethyl 6-[[4-[(4-ethoxy-2-methyl-4-oxobutan-2-yl)-methylcarbamothioyl]piperazin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)CC(C)(C)N(C)C(=S)N1CCN(CC2=C(C(=O)OCC)CN=C(c3nccs3)N2)CC1
• InChI: InChI=1S/C24H36N6O4S2/c1-6-33-19(31)14-24(3,4)28(5)23(35)30-11-9-29(10-12-30)16-18-17(22(32)34-7-2)15-26-20(27-18)21-25-8-13-36-21/h8,13H,6-7,9-12,14-16H2,1-5H3,(H,26,27)
• InChIKey: UQLFBGJFCCDWDX-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 99.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.72
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[4-[(4-ethoxy-2-methyl-4-oxobutan-2-yl)-methylcarbamothioyl]piperazin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 6-[[4-[(4-ethoxy-2-methyl-4-oxobutan-2-yl)-methylcarbamothioyl]piperazin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 154953869) is ethyl 6-[[4-[(4-ethoxy-2-methyl-4-oxobutan-2-yl)-methylcarbamothioyl]piperazin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 6-[[4-[(4-ethoxy-2-methyl-4-oxobutan-2-yl)-methylcarbamothioyl]piperazin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl 6-[[4-[(4-ethoxy-2-methyl-4-oxobutan-2-yl)-methylcarbamothioyl]piperazin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)CC(C)(C)N(C)C(=S)N1CCN(CC2=C(C(=O)OCC)CN=C(c3nccs3)N2)CC1.

What is the InChIKey of ethyl 6-[[4-[(4-ethoxy-2-methyl-4-oxobutan-2-yl)-methylcarbamothioyl]piperazin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is UQLFBGJFCCDWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O4S2/c1-6-33-19(31)14-24(3,4)28(5)23(35)30-11-9-29(10-12-30)16-18-17(22(32)34-7-2)15-26-20(27-18)21-25-8-13-36-21/h8,13H,6-7,9-12,14-16H2,1-5H3,(H,26,27).

What are the key properties of ethyl 6-[[4-[(4-ethoxy-2-methyl-4-oxobutan-2-yl)-methylcarbamothioyl]piperazin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

ethyl 6-[[4-[(4-ethoxy-2-methyl-4-oxobutan-2-yl)-methylcarbamothioyl]piperazin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 536.72 g/mol, XLogP of 1.88, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[[4-[(4-ethoxy-2-methyl-4-oxobutan-2-yl)-methylcarbamothioyl]piperazin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 154953869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).