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

C26H35ClN4O4 — CID 42821674

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

ethyl 6-(3-chlorophenyl)-4-[[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42821674) has the molecular formula C26H35ClN4O4 and a molecular weight of 503.04 g/mol. Its IUPAC name is ethyl 6-(3-chlorophenyl)-4-[[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-(3-chlorophenyl)-4-[[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42821674
• Molecular Formula: C26H35ClN4O4
• Molecular Weight: 503.04 g/mol
• Exact Mass: 502.23
• IUPAC Name: ethyl 6-(3-chlorophenyl)-4-[[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: C=CCN1C(=O)NC(c2cccc(Cl)c2)C(C(=O)OCC)=C1CN1CCCN(C(=O)C(C)C)CC1
• InChI: InChI=1S/C26H35ClN4O4/c1-5-11-31-21(17-29-12-8-13-30(15-14-29)24(32)18(3)4)22(25(33)35-6-2)23(28-26(31)34)19-9-7-10-20(27)16-19/h5,7,9-10,16,18,23H,1,6,8,11-15,17H2,2-4H3,(H,28,34)
• InChIKey: YWORNKUFTGPZPK-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.04
LogP ≤ 5	3.60
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 6-(3-chlorophenyl)-4-[[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 6-(3-chlorophenyl)-4-[[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (CID 42821674) is ethyl 6-(3-chlorophenyl)-4-[[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

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

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

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

The InChIKey is YWORNKUFTGPZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN4O4/c1-5-11-31-21(17-29-12-8-13-30(15-14-29)24(32)18(3)4)22(25(33)35-6-2)23(28-26(31)34)19-9-7-10-20(27)16-19/h5,7,9-10,16,18,23H,1,6,8,11-15,17H2,2-4H3,(H,28,34).

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

ethyl 6-(3-chlorophenyl)-4-[[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 503.04 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(3-chlorophenyl)-4-[[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42821674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).