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

C29H31Cl2FN4O4 — CID 42821652

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

ethyl 6-(3,4-dichlorophenyl)-4-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42821652) has the molecular formula C29H31Cl2FN4O4 and a molecular weight of 589.50 g/mol. Its IUPAC name is ethyl 6-(3,4-dichlorophenyl)-4-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-(3,4-dichlorophenyl)-4-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42821652
• Molecular Formula: C29H31Cl2FN4O4
• Molecular Weight: 589.50 g/mol
• Exact Mass: 588.17
• IUPAC Name: ethyl 6-(3,4-dichlorophenyl)-4-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: C=CCN1C(=O)NC(c2ccc(Cl)c(Cl)c2)C(C(=O)OCC)=C1CN1CCCN(C(=O)c2cccc(F)c2)CC1
• InChI: InChI=1S/C29H31Cl2FN4O4/c1-3-11-36-24(18-34-12-6-13-35(15-14-34)27(37)20-7-5-8-21(32)16-20)25(28(38)40-4-2)26(33-29(36)39)19-9-10-22(30)23(31)17-19/h3,5,7-10,16-17,26H,1,4,6,11-15,18H2,2H3,(H,33,39)
• InChIKey: GUVMGCAZHBKLLE-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.50
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
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 6-(3,4-dichlorophenyl)-4-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 6-(3,4-dichlorophenyl)-4-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (CID 42821652) is ethyl 6-(3,4-dichlorophenyl)-4-[[4-(3-fluorobenzoyl)-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-(3,4-dichlorophenyl)-4-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?

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

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

The InChIKey is GUVMGCAZHBKLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2FN4O4/c1-3-11-36-24(18-34-12-6-13-35(15-14-34)27(37)20-7-5-8-21(32)16-20)25(28(38)40-4-2)26(33-29(36)39)19-9-10-22(30)23(31)17-19/h3,5,7-10,16-17,26H,1,4,6,11-15,18H2,2H3,(H,33,39).

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

ethyl 6-(3,4-dichlorophenyl)-4-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 589.50 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(3,4-dichlorophenyl)-4-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42821652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).