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

C26H39N5O6 — CID 93144065

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

ethyl (6R)-6-(2,4-dimethoxyphenyl)-3-ethyl-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93144065) has the molecular formula C26H39N5O6 and a molecular weight of 517.63 g/mol. Its IUPAC name is ethyl (6R)-6-(2,4-dimethoxyphenyl)-3-ethyl-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-6-(2,4-dimethoxyphenyl)-3-ethyl-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 93144065
• Molecular Formula: C26H39N5O6
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.29
• IUPAC Name: ethyl (6R)-6-(2,4-dimethoxyphenyl)-3-ethyl-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCNC(=O)N1CCCN(CC2=C(C(=O)OCC)[C@@H](c3ccc(OC)cc3OC)NC(=O)N2CC)CC1
• InChI: InChI=1S/C26H39N5O6/c1-6-27-25(33)30-13-9-12-29(14-15-30)17-20-22(24(32)37-8-3)23(28-26(34)31(20)7-2)19-11-10-18(35-4)16-21(19)36-5/h10-11,16,23H,6-9,12-15,17H2,1-5H3,(H,27,33)(H,28,34)/t23-/m1/s1
• InChIKey: ZAPLLIOGERQLDN-HSZRJFAPSA-N
• XLogP: 2.34
• TPSA: 112.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (6R)-6-(2,4-dimethoxyphenyl)-3-ethyl-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 93144065) is ethyl (6R)-6-(2,4-dimethoxyphenyl)-3-ethyl-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (6R)-6-(2,4-dimethoxyphenyl)-3-ethyl-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCNC(=O)N1CCCN(CC2=C(C(=O)OCC)[C@@H](c3ccc(OC)cc3OC)NC(=O)N2CC)CC1.

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

The InChIKey is ZAPLLIOGERQLDN-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H39N5O6/c1-6-27-25(33)30-13-9-12-29(14-15-30)17-20-22(24(32)37-8-3)23(28-26(34)31(20)7-2)19-11-10-18(35-4)16-21(19)36-5/h10-11,16,23H,6-9,12-15,17H2,1-5H3,(H,27,33)(H,28,34)/t23-/m1/s1.

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

ethyl (6R)-6-(2,4-dimethoxyphenyl)-3-ethyl-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 517.63 g/mol, XLogP of 2.34, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-6-(2,4-dimethoxyphenyl)-3-ethyl-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93144065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).