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

C26H36ClN5O4 — CID 93144714

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

ethyl (6S)-6-(3-chlorophenyl)-2-oxo-4-[[4-(propan-2-ylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93144714) has the molecular formula C26H36ClN5O4 and a molecular weight of 518.06 g/mol. Its IUPAC name is ethyl (6S)-6-(3-chlorophenyl)-2-oxo-4-[[4-(propan-2-ylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-6-(3-chlorophenyl)-2-oxo-4-[[4-(propan-2-ylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 93144714
• Molecular Formula: C26H36ClN5O4
• Molecular Weight: 518.06 g/mol
• Exact Mass: 517.25
• IUPAC Name: ethyl (6S)-6-(3-chlorophenyl)-2-oxo-4-[[4-(propan-2-ylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: C=CCN1C(=O)N[C@@H](c2cccc(Cl)c2)C(C(=O)OCC)=C1CN1CCCN(C(=O)NC(C)C)CC1
• InChI: InChI=1S/C26H36ClN5O4/c1-5-11-32-21(17-30-12-8-13-31(15-14-30)25(34)28-18(3)4)22(24(33)36-6-2)23(29-26(32)35)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)(H,29,35)/t23-/m0/s1
• InChIKey: YXEANZDYXAMPJS-QHCPKHFHSA-N
• XLogP: 3.54
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.06
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
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 (6S)-6-(3-chlorophenyl)-2-oxo-4-[[4-(propan-2-ylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl (6S)-6-(3-chlorophenyl)-2-oxo-4-[[4-(propan-2-ylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (CID 93144714) is ethyl (6S)-6-(3-chlorophenyl)-2-oxo-4-[[4-(propan-2-ylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

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

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

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

The InChIKey is YXEANZDYXAMPJS-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H36ClN5O4/c1-5-11-32-21(17-30-12-8-13-31(15-14-30)25(34)28-18(3)4)22(24(33)36-6-2)23(29-26(32)35)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)(H,29,35)/t23-/m0/s1.

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

ethyl (6S)-6-(3-chlorophenyl)-2-oxo-4-[[4-(propan-2-ylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 518.06 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-6-(3-chlorophenyl)-2-oxo-4-[[4-(propan-2-ylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93144714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).