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

C25H35Cl2N5O4 — CID 98754324

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

ethyl (6S)-6-(2,4-dichlorophenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 98754324) has the molecular formula C25H35Cl2N5O4 and a molecular weight of 540.49 g/mol. Its IUPAC name is ethyl (6S)-6-(2,4-dichlorophenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-6-(2,4-dichlorophenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 98754324
• Molecular Formula: C25H35Cl2N5O4
• Molecular Weight: 540.49 g/mol
• Exact Mass: 539.21
• IUPAC Name: ethyl (6S)-6-(2,4-dichlorophenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN(C(=O)NC(C)C)[C@@H](C)C2)N(CC)C(=O)N[C@@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C25H35Cl2N5O4/c1-6-31-20(14-30-10-11-32(16(5)13-30)24(34)28-15(3)4)21(23(33)36-7-2)22(29-25(31)35)18-9-8-17(26)12-19(18)27/h8-9,12,15-16,22H,6-7,10-11,13-14H2,1-5H3,(H,28,34)(H,29,35)/t16-,22+/m0/s1
• InChIKey: DEKGSXNEQNOIHD-KSFYIVLOSA-N
• XLogP: 4.02
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.49
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl (6S)-6-(2,4-dichlorophenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 98754324) is ethyl (6S)-6-(2,4-dichlorophenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (6S)-6-(2,4-dichlorophenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)NC(C)C)[C@@H](C)C2)N(CC)C(=O)N[C@@H]1c1ccc(Cl)cc1Cl.

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

The InChIKey is DEKGSXNEQNOIHD-KSFYIVLOSA-N. The full InChI is InChI=1S/C25H35Cl2N5O4/c1-6-31-20(14-30-10-11-32(16(5)13-30)24(34)28-15(3)4)21(23(33)36-7-2)22(29-25(31)35)18-9-8-17(26)12-19(18)27/h8-9,12,15-16,22H,6-7,10-11,13-14H2,1-5H3,(H,28,34)(H,29,35)/t16-,22+/m0/s1.

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

ethyl (6S)-6-(2,4-dichlorophenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 540.49 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-6-(2,4-dichlorophenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 98754324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).