2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzamide

C22H17Cl3N4O4 — CID 504984

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

2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzamide (PubChem CID 504984) has the molecular formula C22H17Cl3N4O4 and a molecular weight of 507.76 g/mol. Its IUPAC name is 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzamide.

Molecular Properties

• Compound Name: 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzamide
• PubChem CID: 504984
• Molecular Formula: C22H17Cl3N4O4
• Molecular Weight: 507.76 g/mol
• Exact Mass: 506.03
• IUPAC Name: 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzamide
• SMILES: COc1ccnc(C(=O)CC(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(C(N)=O)c(Cl)c2)n1
• InChI: InChI=1S/C22H17Cl3N4O4/c1-33-19-6-7-27-22(28-19)18(30)10-20(31)29(11-12-2-5-15(23)17(25)8-12)13-3-4-14(21(26)32)16(24)9-13/h2-9H,10-11H2,1H3,(H2,26,32)
• InChIKey: BJVLSFUMZUUUML-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 115.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.76
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
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 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzamide?

The IUPAC name of 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzamide (CID 504984) is 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzamide.

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

The canonical SMILES for 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzamide is COc1ccnc(C(=O)CC(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(C(N)=O)c(Cl)c2)n1.

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

The InChIKey is BJVLSFUMZUUUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl3N4O4/c1-33-19-6-7-27-22(28-19)18(30)10-20(31)29(11-12-2-5-15(23)17(25)8-12)13-3-4-14(21(26)32)16(24)9-13/h2-9H,10-11H2,1H3,(H2,26,32).

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

2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzamide has a molecular weight of 507.76 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzamide is sourced from PubChem (CID 504984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).