ethyl 4-[[4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(3-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C28H35ClN4O6S — CID 42823490

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

ethyl 4-[[4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(3-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42823490) has the molecular formula C28H35ClN4O6S and a molecular weight of 591.13 g/mol. Its IUPAC name is ethyl 4-[[4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(3-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(3-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42823490
• Molecular Formula: C28H35ClN4O6S
• Molecular Weight: 591.13 g/mol
• Exact Mass: 590.20
• IUPAC Name: ethyl 4-[[4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(3-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)C(C)C2)N(CC)C(=O)NC1c1cccc(OC)c1
• InChI: InChI=1S/C28H35ClN4O6S/c1-5-32-24(18-31-14-15-33(19(3)17-31)40(36,37)23-12-10-21(29)11-13-23)25(27(34)39-6-2)26(30-28(32)35)20-8-7-9-22(16-20)38-4/h7-13,16,19,26H,5-6,14-15,17-18H2,1-4H3,(H,30,35)
• InChIKey: ZHLMSGZYUAQICU-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.13
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[[4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(3-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 42823490) is ethyl 4-[[4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(3-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 4-[[4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(3-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)C(C)C2)N(CC)C(=O)NC1c1cccc(OC)c1.

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

The InChIKey is ZHLMSGZYUAQICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O6S/c1-5-32-24(18-31-14-15-33(19(3)17-31)40(36,37)23-12-10-21(29)11-13-23)25(27(34)39-6-2)26(30-28(32)35)20-8-7-9-22(16-20)38-4/h7-13,16,19,26H,5-6,14-15,17-18H2,1-4H3,(H,30,35).

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

ethyl 4-[[4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(3-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 591.13 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(3-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42823490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).