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

C30H38N4O5S — CID 42823692

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

ethyl 6-(3-methylphenyl)-4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42823692) has the molecular formula C30H38N4O5S and a molecular weight of 566.72 g/mol. Its IUPAC name is ethyl 6-(3-methylphenyl)-4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-(3-methylphenyl)-4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42823692
• Molecular Formula: C30H38N4O5S
• Molecular Weight: 566.72 g/mol
• Exact Mass: 566.26
• IUPAC Name: ethyl 6-(3-methylphenyl)-4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: C=CCN1C(=O)NC(c2cccc(C)c2)C(C(=O)OCC)=C1CN1CCCN(S(=O)(=O)c2ccc(C)cc2)CC1
• InChI: InChI=1S/C30H38N4O5S/c1-5-15-34-26(27(29(35)39-6-2)28(31-30(34)36)24-10-7-9-23(4)20-24)21-32-16-8-17-33(19-18-32)40(37,38)25-13-11-22(3)12-14-25/h5,7,9-14,20,28H,1,6,8,15-19,21H2,2-4H3,(H,31,36)
• InChIKey: WDHZXFRMIVIDLT-UHFFFAOYSA-N
• XLogP: 3.77
• 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	566.72
LogP ≤ 5	3.77
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 6-(3-methylphenyl)-4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 6-(3-methylphenyl)-4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (CID 42823692) is ethyl 6-(3-methylphenyl)-4-[[4-(4-methylphenyl)sulfonyl-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-methylphenyl)-4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl 6-(3-methylphenyl)-4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is C=CCN1C(=O)NC(c2cccc(C)c2)C(C(=O)OCC)=C1CN1CCCN(S(=O)(=O)c2ccc(C)cc2)CC1.

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

The InChIKey is WDHZXFRMIVIDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O5S/c1-5-15-34-26(27(29(35)39-6-2)28(31-30(34)36)24-10-7-9-23(4)20-24)21-32-16-8-17-33(19-18-32)40(37,38)25-13-11-22(3)12-14-25/h5,7,9-14,20,28H,1,6,8,15-19,21H2,2-4H3,(H,31,36).

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

ethyl 6-(3-methylphenyl)-4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 566.72 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(3-methylphenyl)-4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42823692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).