ethyl (6S)-6-(3,4-dichlorophenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C26H30Cl2N4O4S — CID 129424434

About ethyl (6S)-6-(3,4-dichlorophenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl (6S)-6-(3,4-dichlorophenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 129424434) has the molecular formula C26H30Cl2N4O4S and a molecular weight of 565.52 g/mol. Its IUPAC name is ethyl (6S)-6-(3,4-dichlorophenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-6-(3,4-dichlorophenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 129424434
• Molecular Formula: C26H30Cl2N4O4S
• Molecular Weight: 565.52 g/mol
• Exact Mass: 564.14
• IUPAC Name: ethyl (6S)-6-(3,4-dichlorophenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN(C(=O)c3cccs3)[C@@H](C)C2)N(CC)C(=O)N[C@H]1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C26H30Cl2N4O4S/c1-4-31-20(15-30-10-11-32(16(3)14-30)24(33)21-7-6-12-37-21)22(25(34)36-5-2)23(29-26(31)35)17-8-9-18(27)19(28)13-17/h6-9,12-13,16,23H,4-5,10-11,14-15H2,1-3H3,(H,29,35)/t16-,23-/m0/s1
• InChIKey: NOMDJEXLUGYTFL-HJPURHCSSA-N
• XLogP: 4.80
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.52
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-(3,4-dichlorophenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl (6S)-6-(3,4-dichlorophenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 129424434) is ethyl (6S)-6-(3,4-dichlorophenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (6S)-6-(3,4-dichlorophenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl (6S)-6-(3,4-dichlorophenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)c3cccs3)[C@@H](C)C2)N(CC)C(=O)N[C@H]1c1ccc(Cl)c(Cl)c1.

What is the InChIKey of ethyl (6S)-6-(3,4-dichlorophenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is NOMDJEXLUGYTFL-HJPURHCSSA-N. The full InChI is InChI=1S/C26H30Cl2N4O4S/c1-4-31-20(15-30-10-11-32(16(3)14-30)24(33)21-7-6-12-37-21)22(25(34)36-5-2)23(29-26(31)35)17-8-9-18(27)19(28)13-17/h6-9,12-13,16,23H,4-5,10-11,14-15H2,1-3H3,(H,29,35)/t16-,23-/m0/s1.

What are the key properties of ethyl (6S)-6-(3,4-dichlorophenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

ethyl (6S)-6-(3,4-dichlorophenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 565.52 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-6-(3,4-dichlorophenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 129424434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).