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

C26H36N4O4 — CID 42823456

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

ethyl 4-[[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-phenyl-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42823456) has the molecular formula C26H36N4O4 and a molecular weight of 468.60 g/mol. Its IUPAC name is ethyl 4-[[4-(2-methylpropanoyl)-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-(2-methylpropanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-phenyl-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42823456
• Molecular Formula: C26H36N4O4
• Molecular Weight: 468.60 g/mol
• Exact Mass: 468.27
• IUPAC Name: ethyl 4-[[4-(2-methylpropanoyl)-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)C(C)C)CC1
• InChI: InChI=1S/C26H36N4O4/c1-5-13-30-21(18-28-14-10-15-29(17-16-28)24(31)19(3)4)22(25(32)34-6-2)23(27-26(30)33)20-11-8-7-9-12-20/h5,7-9,11-12,19,23H,1,6,10,13-18H2,2-4H3,(H,27,33)
• InChIKey: CARHVJGHHKJYLB-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.60
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(2-methylpropanoyl)-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-(2-methylpropanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-phenyl-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (CID 42823456) is ethyl 4-[[4-(2-methylpropanoyl)-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-(2-methylpropanoyl)-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-(2-methylpropanoyl)-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)C(C)C)CC1.

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

The InChIKey is CARHVJGHHKJYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O4/c1-5-13-30-21(18-28-14-10-15-29(17-16-28)24(31)19(3)4)22(25(32)34-6-2)23(27-26(30)33)20-11-8-7-9-12-20/h5,7-9,11-12,19,23H,1,6,10,13-18H2,2-4H3,(H,27,33).

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

ethyl 4-[[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-phenyl-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 468.60 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-phenyl-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42823456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).