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

C27H33ClN4O5S — CID 42822098

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

ethyl 6-(4-chlorophenyl)-3-methyl-4-[[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42822098) has the molecular formula C27H33ClN4O5S and a molecular weight of 561.10 g/mol. Its IUPAC name is ethyl 6-(4-chlorophenyl)-3-methyl-4-[[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-(4-chlorophenyl)-3-methyl-4-[[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42822098
• Molecular Formula: C27H33ClN4O5S
• Molecular Weight: 561.10 g/mol
• Exact Mass: 560.19
• IUPAC Name: ethyl 6-(4-chlorophenyl)-3-methyl-4-[[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(C)C2)N(C)C(=O)NC1c1ccc(Cl)cc1
• InChI: InChI=1S/C27H33ClN4O5S/c1-5-37-26(33)24-23(30(4)27(34)29-25(24)20-8-10-21(28)11-9-20)17-31-14-15-32(19(3)16-31)38(35,36)22-12-6-18(2)7-13-22/h6-13,19,25H,5,14-17H2,1-4H3,(H,29,34)
• InChIKey: YKFWTMIIDXZJCB-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.10
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 6-(4-chlorophenyl)-3-methyl-4-[[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 42822098) is ethyl 6-(4-chlorophenyl)-3-methyl-4-[[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 6-(4-chlorophenyl)-3-methyl-4-[[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(C)C2)N(C)C(=O)NC1c1ccc(Cl)cc1.

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

The InChIKey is YKFWTMIIDXZJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O5S/c1-5-37-26(33)24-23(30(4)27(34)29-25(24)20-8-10-21(28)11-9-20)17-31-14-15-32(19(3)16-31)38(35,36)22-12-6-18(2)7-13-22/h6-13,19,25H,5,14-17H2,1-4H3,(H,29,34).

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

ethyl 6-(4-chlorophenyl)-3-methyl-4-[[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 561.10 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(4-chlorophenyl)-3-methyl-4-[[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42822098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).