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

C27H34N4O6S — CID 98432708

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

ethyl (6S)-6-(4-methoxyphenyl)-3-methyl-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 98432708) has the molecular formula C27H34N4O6S and a molecular weight of 542.66 g/mol. Its IUPAC name is ethyl (6S)-6-(4-methoxyphenyl)-3-methyl-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-6-(4-methoxyphenyl)-3-methyl-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 98432708
• Molecular Formula: C27H34N4O6S
• Molecular Weight: 542.66 g/mol
• Exact Mass: 542.22
• IUPAC Name: ethyl (6S)-6-(4-methoxyphenyl)-3-methyl-4-[[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)CC2)N(C)C(=O)N[C@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C27H34N4O6S/c1-5-37-26(32)24-23(29(3)27(33)28-25(24)20-8-10-21(36-4)11-9-20)18-30-14-16-31(17-15-30)38(34,35)22-12-6-19(2)7-13-22/h6-13,25H,5,14-18H2,1-4H3,(H,28,33)/t25-/m0/s1
• InChIKey: RNIHTBASCKYCQJ-VWLOTQADSA-N
• XLogP: 2.52
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.66
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (6S)-6-(4-methoxyphenyl)-3-methyl-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 98432708) is ethyl (6S)-6-(4-methoxyphenyl)-3-methyl-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (6S)-6-(4-methoxyphenyl)-3-methyl-4-[[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)CC2)N(C)C(=O)N[C@H]1c1ccc(OC)cc1.

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

The InChIKey is RNIHTBASCKYCQJ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H34N4O6S/c1-5-37-26(32)24-23(29(3)27(33)28-25(24)20-8-10-21(36-4)11-9-20)18-30-14-16-31(17-15-30)38(34,35)22-12-6-19(2)7-13-22/h6-13,25H,5,14-18H2,1-4H3,(H,28,33)/t25-/m0/s1.

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

ethyl (6S)-6-(4-methoxyphenyl)-3-methyl-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 542.66 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-6-(4-methoxyphenyl)-3-methyl-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 98432708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).