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

C23H34N6O3S2 — CID 154953877

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

ethyl 6-[[4-methanethioyl-3-[[methyl-(2-methyl-4-oxobutan-2-yl)amino]methyl]piperazin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 154953877) has the molecular formula C23H34N6O3S2 and a molecular weight of 506.70 g/mol. Its IUPAC name is ethyl 6-[[4-methanethioyl-3-[[methyl-(2-methyl-4-oxobutan-2-yl)amino]methyl]piperazin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[[4-methanethioyl-3-[[methyl-(2-methyl-4-oxobutan-2-yl)amino]methyl]piperazin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 154953877
• Molecular Formula: C23H34N6O3S2
• Molecular Weight: 506.70 g/mol
• Exact Mass: 506.21
• IUPAC Name: ethyl 6-[[4-methanethioyl-3-[[methyl-(2-methyl-4-oxobutan-2-yl)amino]methyl]piperazin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN(C=S)C(CN(C)C(C)(C)CC=O)C2)NC(c2nccs2)=NC1
• InChI: InChI=1S/C23H34N6O3S2/c1-5-32-22(31)18-12-25-20(21-24-7-11-34-21)26-19(18)15-28-8-9-29(16-33)17(14-28)13-27(4)23(2,3)6-10-30/h7,10-11,16-17H,5-6,8-9,12-15H2,1-4H3,(H,25,26)
• InChIKey: XPTYMFPDSSDWLH-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 90.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.70
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 6-[[4-methanethioyl-3-[[methyl-(2-methyl-4-oxobutan-2-yl)amino]methyl]piperazin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 154953877) is ethyl 6-[[4-methanethioyl-3-[[methyl-(2-methyl-4-oxobutan-2-yl)amino]methyl]piperazin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 6-[[4-methanethioyl-3-[[methyl-(2-methyl-4-oxobutan-2-yl)amino]methyl]piperazin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C=S)C(CN(C)C(C)(C)CC=O)C2)NC(c2nccs2)=NC1.

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

The InChIKey is XPTYMFPDSSDWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O3S2/c1-5-32-22(31)18-12-25-20(21-24-7-11-34-21)26-19(18)15-28-8-9-29(16-33)17(14-28)13-27(4)23(2,3)6-10-30/h7,10-11,16-17H,5-6,8-9,12-15H2,1-4H3,(H,25,26).

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

ethyl 6-[[4-methanethioyl-3-[[methyl-(2-methyl-4-oxobutan-2-yl)amino]methyl]piperazin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 506.70 g/mol, XLogP of 1.55, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[[4-methanethioyl-3-[[methyl-(2-methyl-4-oxobutan-2-yl)amino]methyl]piperazin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 154953877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).