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

C28H33FN4O5S — CID 42823648

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

ethyl 4-[[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methyl]-6-(4-fluorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42823648) has the molecular formula C28H33FN4O5S and a molecular weight of 556.66 g/mol. Its IUPAC name is ethyl 4-[[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methyl]-6-(4-fluorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methyl]-6-(4-fluorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42823648
• Molecular Formula: C28H33FN4O5S
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.22
• IUPAC Name: ethyl 4-[[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methyl]-6-(4-fluorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: C=CCN1C(=O)NC(c2ccc(F)cc2)C(C(=O)OCC)=C1CN1CCCN(S(=O)(=O)c2ccccc2)CC1
• InChI: InChI=1S/C28H33FN4O5S/c1-3-15-33-24(20-31-16-8-17-32(19-18-31)39(36,37)23-9-6-5-7-10-23)25(27(34)38-4-2)26(30-28(33)35)21-11-13-22(29)14-12-21/h3,5-7,9-14,26H,1,4,8,15-20H2,2H3,(H,30,35)
• InChIKey: KVGAAYYGJNMGCX-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 99.26 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	556.66
LogP ≤ 5	3.29
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-(benzenesulfonyl)-1,4-diazepan-1-yl]methyl]-6-(4-fluorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-[[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methyl]-6-(4-fluorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (CID 42823648) is ethyl 4-[[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methyl]-6-(4-fluorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 4-[[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methyl]-6-(4-fluorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is C=CCN1C(=O)NC(c2ccc(F)cc2)C(C(=O)OCC)=C1CN1CCCN(S(=O)(=O)c2ccccc2)CC1.

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

The InChIKey is KVGAAYYGJNMGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O5S/c1-3-15-33-24(20-31-16-8-17-32(19-18-31)39(36,37)23-9-6-5-7-10-23)25(27(34)38-4-2)26(30-28(33)35)21-11-13-22(29)14-12-21/h3,5-7,9-14,26H,1,4,8,15-20H2,2H3,(H,30,35).

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

ethyl 4-[[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methyl]-6-(4-fluorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 556.66 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methyl]-6-(4-fluorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42823648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).