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

C30H36N4O5 — CID 42823461

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

ethyl 4-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-phenyl-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42823461) has the molecular formula C30H36N4O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is ethyl 4-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-phenyl-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-phenyl-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42823461
• Molecular Formula: C30H36N4O5
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.27
• IUPAC Name: ethyl 4-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-phenyl-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: C=CCN1C(=O)NC(c2ccccc2)C(C(=O)OCC)=C1CN1CCCN(C(=O)c2cccc(OC)c2)CC1
• InChI: InChI=1S/C30H36N4O5/c1-4-15-34-25(26(29(36)39-5-2)27(31-30(34)37)22-11-7-6-8-12-22)21-32-16-10-17-33(19-18-32)28(35)23-13-9-14-24(20-23)38-3/h4,6-9,11-14,20,27H,1,5,10,15-19,21H2,2-3H3,(H,31,37)
• InChIKey: UXEMRWZONDOBOX-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-phenyl-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (CID 42823461) is ethyl 4-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-phenyl-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 4-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-phenyl-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is C=CCN1C(=O)NC(c2ccccc2)C(C(=O)OCC)=C1CN1CCCN(C(=O)c2cccc(OC)c2)CC1.

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

The InChIKey is UXEMRWZONDOBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O5/c1-4-15-34-25(26(29(36)39-5-2)27(31-30(34)37)22-11-7-6-8-12-22)21-32-16-10-17-33(19-18-32)28(35)23-13-9-14-24(20-23)38-3/h4,6-9,11-14,20,27H,1,5,10,15-19,21H2,2-3H3,(H,31,37).

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

ethyl 4-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-phenyl-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 532.64 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-phenyl-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42823461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).