ethyl (6R)-3-ethyl-4-[[(3R)-3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate

C23H35N5O4S — CID 93144085

About ethyl (6R)-3-ethyl-4-[[(3R)-3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate

ethyl (6R)-3-ethyl-4-[[(3R)-3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93144085) has the molecular formula C23H35N5O4S and a molecular weight of 477.63 g/mol. Its IUPAC name is ethyl (6R)-3-ethyl-4-[[(3R)-3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-3-ethyl-4-[[(3R)-3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 93144085
• Molecular Formula: C23H35N5O4S
• Molecular Weight: 477.63 g/mol
• Exact Mass: 477.24
• IUPAC Name: ethyl (6R)-3-ethyl-4-[[(3R)-3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCCNC(=O)N1CCN(CC2=C(C(=O)OCC)[C@H](c3ccsc3)NC(=O)N2CC)C[C@H]1C
• InChI: InChI=1S/C23H35N5O4S/c1-5-9-24-22(30)28-11-10-26(13-16(28)4)14-18-19(21(29)32-7-3)20(17-8-12-33-15-17)25-23(31)27(18)6-2/h8,12,15-16,20H,5-7,9-11,13-14H2,1-4H3,(H,24,30)(H,25,31)/t16-,20+/m1/s1
• InChIKey: SZJQNHMAEGJJES-UZLBHIALSA-N
• XLogP: 2.78
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.63
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-3-ethyl-4-[[(3R)-3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl (6R)-3-ethyl-4-[[(3R)-3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate (CID 93144085) is ethyl (6R)-3-ethyl-4-[[(3R)-3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (6R)-3-ethyl-4-[[(3R)-3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl (6R)-3-ethyl-4-[[(3R)-3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate is CCCNC(=O)N1CCN(CC2=C(C(=O)OCC)[C@H](c3ccsc3)NC(=O)N2CC)C[C@H]1C.

What is the InChIKey of ethyl (6R)-3-ethyl-4-[[(3R)-3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is SZJQNHMAEGJJES-UZLBHIALSA-N. The full InChI is InChI=1S/C23H35N5O4S/c1-5-9-24-22(30)28-11-10-26(13-16(28)4)14-18-19(21(29)32-7-3)20(17-8-12-33-15-17)25-23(31)27(18)6-2/h8,12,15-16,20H,5-7,9-11,13-14H2,1-4H3,(H,24,30)(H,25,31)/t16-,20+/m1/s1.

What are the key properties of ethyl (6R)-3-ethyl-4-[[(3R)-3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate?

ethyl (6R)-3-ethyl-4-[[(3R)-3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 477.63 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-3-ethyl-4-[[(3R)-3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93144085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).