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

C29H35ClN4O5S — CID 98184081

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

ethyl (6S)-4-[[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 98184081) has the molecular formula C29H35ClN4O5S and a molecular weight of 587.14 g/mol. Its IUPAC name is ethyl (6S)-4-[[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-4-[[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 98184081
• Molecular Formula: C29H35ClN4O5S
• Molecular Weight: 587.14 g/mol
• Exact Mass: 586.20
• IUPAC Name: ethyl (6S)-4-[[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: C=CCN1C(=O)N[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C1CN1CCCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C29H35ClN4O5S/c1-4-15-34-25(26(28(35)39-5-2)27(31-29(34)36)22-9-7-21(3)8-10-22)20-32-16-6-17-33(19-18-32)40(37,38)24-13-11-23(30)12-14-24/h4,7-14,27H,1,5-6,15-20H2,2-3H3,(H,31,36)/t27-/m0/s1
• InChIKey: BQMFOXYSQDBMKG-MHZLTWQESA-N
• XLogP: 4.11
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.14
LogP ≤ 5	4.11
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 (6S)-4-[[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl (6S)-4-[[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (CID 98184081) is ethyl (6S)-4-[[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (6S)-4-[[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is C=CCN1C(=O)N[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C1CN1CCCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.

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

The InChIKey is BQMFOXYSQDBMKG-MHZLTWQESA-N. The full InChI is InChI=1S/C29H35ClN4O5S/c1-4-15-34-25(26(28(35)39-5-2)27(31-29(34)36)22-9-7-21(3)8-10-22)20-32-16-6-17-33(19-18-32)40(37,38)24-13-11-23(30)12-14-24/h4,7-14,27H,1,5-6,15-20H2,2-3H3,(H,31,36)/t27-/m0/s1.

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

ethyl (6S)-4-[[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 587.14 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-4-[[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 98184081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).