4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-diethylbenzamide

C25H24Cl2N4O3 — CID 505274

About 4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-diethylbenzamide

4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-diethylbenzamide (PubChem CID 505274) has the molecular formula C25H24Cl2N4O3 and a molecular weight of 499.40 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-diethylbenzamide.

Molecular Properties

• Compound Name: 4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-diethylbenzamide
• PubChem CID: 505274
• Molecular Formula: C25H24Cl2N4O3
• Molecular Weight: 499.40 g/mol
• Exact Mass: 498.12
• IUPAC Name: 4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-diethylbenzamide
• SMILES: CCN(CC)C(=O)c1ccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)cc1
• InChI: InChI=1S/C25H24Cl2N4O3/c1-3-30(4-2)25(34)18-7-9-19(10-8-18)31(16-17-6-11-20(26)21(27)14-17)23(33)15-22(32)24-28-12-5-13-29-24/h5-14H,3-4,15-16H2,1-2H3
• InChIKey: SOJKXGBXANJDLA-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 83.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.40
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-diethylbenzamide?

The IUPAC name of 4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-diethylbenzamide (CID 505274) is 4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-diethylbenzamide.

What is the SMILES notation for 4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-diethylbenzamide?

The canonical SMILES for 4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)cc1.

What is the InChIKey of 4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-diethylbenzamide?

The InChIKey is SOJKXGBXANJDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N4O3/c1-3-30(4-2)25(34)18-7-9-19(10-8-18)31(16-17-6-11-20(26)21(27)14-17)23(33)15-22(32)24-28-12-5-13-29-24/h5-14H,3-4,15-16H2,1-2H3.

What are the key properties of 4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-diethylbenzamide?

4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-diethylbenzamide has a molecular weight of 499.40 g/mol, XLogP of 5.07, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-diethylbenzamide is sourced from PubChem (CID 505274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).