3-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide

C24H22Cl2N4O4 — CID 505158

About 3-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide

3-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide (PubChem CID 505158) has the molecular formula C24H22Cl2N4O4 and a molecular weight of 501.37 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide
• PubChem CID: 505158
• Molecular Formula: C24H22Cl2N4O4
• Molecular Weight: 501.37 g/mol
• Exact Mass: 500.10
• IUPAC Name: 3-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide
• SMILES: COc1ccnc(C(=O)CC(=O)N(Cc2ccc(Cl)c(Cl)c2)c2cccc(C(=O)N(C)C)c2)n1
• InChI: InChI=1S/C24H22Cl2N4O4/c1-29(2)24(33)16-5-4-6-17(12-16)30(14-15-7-8-18(25)19(26)11-15)22(32)13-20(31)23-27-10-9-21(28-23)34-3/h4-12H,13-14H2,1-3H3
• InChIKey: YWZMKRGPZFSYKQ-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 92.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.37
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide?

The IUPAC name of 3-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide (CID 505158) is 3-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide.

What is the SMILES notation for 3-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide?

The canonical SMILES for 3-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide is COc1ccnc(C(=O)CC(=O)N(Cc2ccc(Cl)c(Cl)c2)c2cccc(C(=O)N(C)C)c2)n1.

What is the InChIKey of 3-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide?

The InChIKey is YWZMKRGPZFSYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N4O4/c1-29(2)24(33)16-5-4-6-17(12-16)30(14-15-7-8-18(25)19(26)11-15)22(32)13-20(31)23-27-10-9-21(28-23)34-3/h4-12H,13-14H2,1-3H3.

What are the key properties of 3-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide?

3-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide has a molecular weight of 501.37 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 505158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).