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

C34H37ClN4O6S — CID 42823500

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

ethyl 4-[[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42823500) has the molecular formula C34H37ClN4O6S and a molecular weight of 665.21 g/mol. Its IUPAC name is ethyl 4-[[4-(4-chlorophenyl)sulfonyl-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-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42823500
• Molecular Formula: C34H37ClN4O6S
• Molecular Weight: 665.21 g/mol
• Exact Mass: 664.21
• IUPAC Name: ethyl 4-[[4-(4-chlorophenyl)sulfonyl-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(S(=O)(=O)c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C34H37ClN4O6S/c1-3-18-39-30(24-37-19-9-20-38(22-21-37)46(42,43)29-16-14-26(35)15-17-29)31(33(40)44-4-2)32(36-34(39)41)25-10-8-13-28(23-25)45-27-11-6-5-7-12-27/h3,5-8,10-17,23,32H,1,4,9,18-22,24H2,2H3,(H,36,41)
• InChIKey: DUGYOYGQTPMOGX-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.21
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(4-chlorophenyl)sulfonyl-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-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (CID 42823500) is ethyl 4-[[4-(4-chlorophenyl)sulfonyl-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-(4-chlorophenyl)sulfonyl-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-(4-chlorophenyl)sulfonyl-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(S(=O)(=O)c2ccc(Cl)cc2)CC1.

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

The InChIKey is DUGYOYGQTPMOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClN4O6S/c1-3-18-39-30(24-37-19-9-20-38(22-21-37)46(42,43)29-16-14-26(35)15-17-29)31(33(40)44-4-2)32(36-34(39)41)25-10-8-13-28(23-25)45-27-11-6-5-7-12-27/h3,5-8,10-17,23,32H,1,4,9,18-22,24H2,2H3,(H,36,41).

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

ethyl 4-[[4-(4-chlorophenyl)sulfonyl-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 665.21 g/mol, XLogP of 5.60, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[4-(4-chlorophenyl)sulfonyl-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 42823500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).