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

C30H38N4O7 — CID 98431925

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

ethyl (6R)-6-(2,5-dimethoxyphenyl)-4-[[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 98431925) has the molecular formula C30H38N4O7 and a molecular weight of 566.66 g/mol. Its IUPAC name is ethyl (6R)-6-(2,5-dimethoxyphenyl)-4-[[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-6-(2,5-dimethoxyphenyl)-4-[[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 98431925
• Molecular Formula: C30H38N4O7
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.27
• IUPAC Name: ethyl (6R)-6-(2,5-dimethoxyphenyl)-4-[[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCCN(C(=O)c3ccc(OC)cc3)CC2)N(C)C(=O)N[C@@H]1c1cc(OC)ccc1OC
• InChI: InChI=1S/C30H38N4O7/c1-6-41-29(36)26-24(32(2)30(37)31-27(26)23-18-22(39-4)12-13-25(23)40-5)19-33-14-7-15-34(17-16-33)28(35)20-8-10-21(38-3)11-9-20/h8-13,18,27H,6-7,14-17,19H2,1-5H3,(H,31,37)/t27-/m1/s1
• InChIKey: HZOVRSMPDWNNPG-HHHXNRCGSA-N
• XLogP: 3.07
• TPSA: 109.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (6R)-6-(2,5-dimethoxyphenyl)-4-[[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 98431925) is ethyl (6R)-6-(2,5-dimethoxyphenyl)-4-[[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (6R)-6-(2,5-dimethoxyphenyl)-4-[[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCCN(C(=O)c3ccc(OC)cc3)CC2)N(C)C(=O)N[C@@H]1c1cc(OC)ccc1OC.

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

The InChIKey is HZOVRSMPDWNNPG-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H38N4O7/c1-6-41-29(36)26-24(32(2)30(37)31-27(26)23-18-22(39-4)12-13-25(23)40-5)19-33-14-7-15-34(17-16-33)28(35)20-8-10-21(38-3)11-9-20/h8-13,18,27H,6-7,14-17,19H2,1-5H3,(H,31,37)/t27-/m1/s1.

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

ethyl (6R)-6-(2,5-dimethoxyphenyl)-4-[[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 566.66 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-6-(2,5-dimethoxyphenyl)-4-[[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 98431925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).