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

C32H38N4O5 — CID 42823443

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

ethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42823443) has the molecular formula C32H38N4O5 and a molecular weight of 558.68 g/mol. Its IUPAC name is ethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42823443
• Molecular Formula: C32H38N4O5
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.28
• IUPAC Name: ethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: C=CCN1C(=O)NC(c2cccc(Oc3ccccc3)c2)C(C(=O)OCC)=C1CN1CCCN(C(=O)C2CC2)CC1
• InChI: InChI=1S/C32H38N4O5/c1-3-16-36-27(22-34-17-9-18-35(20-19-34)30(37)23-14-15-23)28(31(38)40-4-2)29(33-32(36)39)24-10-8-13-26(21-24)41-25-11-6-5-7-12-25/h3,5-8,10-13,21,23,29H,1,4,9,14-20,22H2,2H3,(H,33,39)
• InChIKey: QGCSUGLGYSQLOZ-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	4.49
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-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (CID 42823443) is ethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is C=CCN1C(=O)NC(c2cccc(Oc3ccccc3)c2)C(C(=O)OCC)=C1CN1CCCN(C(=O)C2CC2)CC1.

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

The InChIKey is QGCSUGLGYSQLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O5/c1-3-16-36-27(22-34-17-9-18-35(20-19-34)30(37)23-14-15-23)28(31(38)40-4-2)29(33-32(36)39)24-10-8-13-26(21-24)41-25-11-6-5-7-12-25/h3,5-8,10-13,21,23,29H,1,4,9,14-20,22H2,2H3,(H,33,39).

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

ethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 558.68 g/mol, XLogP of 4.49, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42823443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).