ethyl 6-(2,4-dimethoxyphenyl)-3-methyl-4-[[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C27H34N4O6S — CID 42822662

About ethyl 6-(2,4-dimethoxyphenyl)-3-methyl-4-[[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl 6-(2,4-dimethoxyphenyl)-3-methyl-4-[[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42822662) has the molecular formula C27H34N4O6S and a molecular weight of 542.66 g/mol. Its IUPAC name is ethyl 6-(2,4-dimethoxyphenyl)-3-methyl-4-[[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-(2,4-dimethoxyphenyl)-3-methyl-4-[[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42822662
• Molecular Formula: C27H34N4O6S
• Molecular Weight: 542.66 g/mol
• Exact Mass: 542.22
• IUPAC Name: ethyl 6-(2,4-dimethoxyphenyl)-3-methyl-4-[[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN(C(=O)c3cccs3)C(C)C2)N(C)C(=O)NC1c1ccc(OC)cc1OC
• InChI: InChI=1S/C27H34N4O6S/c1-6-37-26(33)23-20(16-30-11-12-31(17(2)15-30)25(32)22-8-7-13-38-22)29(3)27(34)28-24(23)19-10-9-18(35-4)14-21(19)36-5/h7-10,13-14,17,24H,6,11-12,15-16H2,1-5H3,(H,28,34)
• InChIKey: OIUUSNBNELDBIS-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 100.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.66
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2,4-dimethoxyphenyl)-3-methyl-4-[[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 6-(2,4-dimethoxyphenyl)-3-methyl-4-[[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 42822662) is ethyl 6-(2,4-dimethoxyphenyl)-3-methyl-4-[[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 6-(2,4-dimethoxyphenyl)-3-methyl-4-[[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl 6-(2,4-dimethoxyphenyl)-3-methyl-4-[[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)c3cccs3)C(C)C2)N(C)C(=O)NC1c1ccc(OC)cc1OC.

What is the InChIKey of ethyl 6-(2,4-dimethoxyphenyl)-3-methyl-4-[[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is OIUUSNBNELDBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O6S/c1-6-37-26(33)23-20(16-30-11-12-31(17(2)15-30)25(32)22-8-7-13-38-22)29(3)27(34)28-24(23)19-10-9-18(35-4)14-21(19)36-5/h7-10,13-14,17,24H,6,11-12,15-16H2,1-5H3,(H,28,34).

What are the key properties of ethyl 6-(2,4-dimethoxyphenyl)-3-methyl-4-[[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

ethyl 6-(2,4-dimethoxyphenyl)-3-methyl-4-[[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 542.66 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(2,4-dimethoxyphenyl)-3-methyl-4-[[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42822662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).