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

C26H39N5O6 — CID 93142176

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

ethyl (6S)-6-(2,5-dimethoxyphenyl)-3-methyl-2-oxo-4-[[4-(propan-2-ylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93142176) has the molecular formula C26H39N5O6 and a molecular weight of 517.63 g/mol. Its IUPAC name is ethyl (6S)-6-(2,5-dimethoxyphenyl)-3-methyl-2-oxo-4-[[4-(propan-2-ylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-6-(2,5-dimethoxyphenyl)-3-methyl-2-oxo-4-[[4-(propan-2-ylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 93142176
• Molecular Formula: C26H39N5O6
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.29
• IUPAC Name: ethyl (6S)-6-(2,5-dimethoxyphenyl)-3-methyl-2-oxo-4-[[4-(propan-2-ylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCCN(C(=O)NC(C)C)CC2)N(C)C(=O)N[C@H]1c1cc(OC)ccc1OC
• InChI: InChI=1S/C26H39N5O6/c1-7-37-24(32)22-20(16-30-11-8-12-31(14-13-30)26(34)27-17(2)3)29(4)25(33)28-23(22)19-15-18(35-5)9-10-21(19)36-6/h9-10,15,17,23H,7-8,11-14,16H2,1-6H3,(H,27,34)(H,28,33)/t23-/m0/s1
• InChIKey: RKICQNUIDRRXCD-QHCPKHFHSA-N
• XLogP: 2.34
• TPSA: 112.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• 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 (6S)-6-(2,5-dimethoxyphenyl)-3-methyl-2-oxo-4-[[4-(propan-2-ylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl (6S)-6-(2,5-dimethoxyphenyl)-3-methyl-2-oxo-4-[[4-(propan-2-ylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate (CID 93142176) is ethyl (6S)-6-(2,5-dimethoxyphenyl)-3-methyl-2-oxo-4-[[4-(propan-2-ylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (6S)-6-(2,5-dimethoxyphenyl)-3-methyl-2-oxo-4-[[4-(propan-2-ylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCCN(C(=O)NC(C)C)CC2)N(C)C(=O)N[C@H]1c1cc(OC)ccc1OC.

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

The InChIKey is RKICQNUIDRRXCD-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H39N5O6/c1-7-37-24(32)22-20(16-30-11-8-12-31(14-13-30)26(34)27-17(2)3)29(4)25(33)28-23(22)19-15-18(35-5)9-10-21(19)36-6/h9-10,15,17,23H,7-8,11-14,16H2,1-6H3,(H,27,34)(H,28,33)/t23-/m0/s1.

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

ethyl (6S)-6-(2,5-dimethoxyphenyl)-3-methyl-2-oxo-4-[[4-(propan-2-ylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 517.63 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-6-(2,5-dimethoxyphenyl)-3-methyl-2-oxo-4-[[4-(propan-2-ylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93142176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).