ethyl (6R)-6-(4-chlorophenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C28H35ClN4O5S — CID 99732689

About ethyl (6R)-6-(4-chlorophenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl (6R)-6-(4-chlorophenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 99732689) has the molecular formula C28H35ClN4O5S and a molecular weight of 575.13 g/mol. Its IUPAC name is ethyl (6R)-6-(4-chlorophenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-6-(4-chlorophenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 99732689
• Molecular Formula: C28H35ClN4O5S
• Molecular Weight: 575.13 g/mol
• Exact Mass: 574.20
• IUPAC Name: ethyl (6R)-6-(4-chlorophenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN(S(=O)(=O)c3ccc(C)cc3)[C@@H](C)C2)N(CC)C(=O)N[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C28H35ClN4O5S/c1-5-32-24(25(27(34)38-6-2)26(30-28(32)35)21-9-11-22(29)12-10-21)18-31-15-16-33(20(4)17-31)39(36,37)23-13-7-19(3)8-14-23/h7-14,20,26H,5-6,15-18H2,1-4H3,(H,30,35)/t20-,26+/m0/s1
• InChIKey: LCEPBQVQYGLXKK-RXFWQSSRSA-N
• XLogP: 3.95
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.13
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-(4-chlorophenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl (6R)-6-(4-chlorophenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 99732689) is ethyl (6R)-6-(4-chlorophenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (6R)-6-(4-chlorophenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl (6R)-6-(4-chlorophenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(S(=O)(=O)c3ccc(C)cc3)[C@@H](C)C2)N(CC)C(=O)N[C@@H]1c1ccc(Cl)cc1.

What is the InChIKey of ethyl (6R)-6-(4-chlorophenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is LCEPBQVQYGLXKK-RXFWQSSRSA-N. The full InChI is InChI=1S/C28H35ClN4O5S/c1-5-32-24(25(27(34)38-6-2)26(30-28(32)35)21-9-11-22(29)12-10-21)18-31-15-16-33(20(4)17-31)39(36,37)23-13-7-19(3)8-14-23/h7-14,20,26H,5-6,15-18H2,1-4H3,(H,30,35)/t20-,26+/m0/s1.

What are the key properties of ethyl (6R)-6-(4-chlorophenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

ethyl (6R)-6-(4-chlorophenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 575.13 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-6-(4-chlorophenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 99732689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).