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

C28H36N4O6S — CID 42823339

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

ethyl 6-(2,3-dimethoxyphenyl)-3-ethyl-2-oxo-4-[[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42823339) has the molecular formula C28H36N4O6S and a molecular weight of 556.69 g/mol. Its IUPAC name is ethyl 6-(2,3-dimethoxyphenyl)-3-ethyl-2-oxo-4-[[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-(2,3-dimethoxyphenyl)-3-ethyl-2-oxo-4-[[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42823339
• Molecular Formula: C28H36N4O6S
• Molecular Weight: 556.69 g/mol
• Exact Mass: 556.24
• IUPAC Name: ethyl 6-(2,3-dimethoxyphenyl)-3-ethyl-2-oxo-4-[[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCCN(C(=O)c3cccs3)CC2)N(CC)C(=O)NC1c1cccc(OC)c1OC
• InChI: InChI=1S/C28H36N4O6S/c1-5-32-20(18-30-13-9-14-31(16-15-30)26(33)22-12-8-17-39-22)23(27(34)38-6-2)24(29-28(32)35)19-10-7-11-21(36-3)25(19)37-4/h7-8,10-12,17,24H,5-6,9,13-16,18H2,1-4H3,(H,29,35)
• InChIKey: YZCOMOAWNMHFLQ-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 100.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.69
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 6-(2,3-dimethoxyphenyl)-3-ethyl-2-oxo-4-[[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate (CID 42823339) is ethyl 6-(2,3-dimethoxyphenyl)-3-ethyl-2-oxo-4-[[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 6-(2,3-dimethoxyphenyl)-3-ethyl-2-oxo-4-[[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCCN(C(=O)c3cccs3)CC2)N(CC)C(=O)NC1c1cccc(OC)c1OC.

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

The InChIKey is YZCOMOAWNMHFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O6S/c1-5-32-20(18-30-13-9-14-31(16-15-30)26(33)22-12-8-17-39-22)23(27(34)38-6-2)24(29-28(32)35)19-10-7-11-21(36-3)25(19)37-4/h7-8,10-12,17,24H,5-6,9,13-16,18H2,1-4H3,(H,29,35).

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

ethyl 6-(2,3-dimethoxyphenyl)-3-ethyl-2-oxo-4-[[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 556.69 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(2,3-dimethoxyphenyl)-3-ethyl-2-oxo-4-[[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42823339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).