3-chloro-5-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide

C24H21Cl3N4O4 — CID 505250

About 3-chloro-5-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide

3-chloro-5-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide (PubChem CID 505250) has the molecular formula C24H21Cl3N4O4 and a molecular weight of 535.82 g/mol. Its IUPAC name is 3-chloro-5-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-chloro-5-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide
• PubChem CID: 505250
• Molecular Formula: C24H21Cl3N4O4
• Molecular Weight: 535.82 g/mol
• Exact Mass: 534.06
• IUPAC Name: 3-chloro-5-[(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)c2cc(Cl)cc(C(=O)N(C)C)c2)n1
• InChI: InChI=1S/C24H21Cl3N4O4/c1-30(2)24(34)15-9-16(25)11-17(10-15)31(13-14-4-5-18(26)19(27)8-14)22(33)12-20(32)23-28-7-6-21(29-23)35-3/h4-11H,12-13H2,1-3H3
• InChIKey: RIMOBZDNLSZHRG-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 92.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.82
LogP ≤ 5	4.95
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-chloro-5-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide?

The IUPAC name of 3-chloro-5-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide (CID 505250) is 3-chloro-5-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide.

What is the SMILES notation for 3-chloro-5-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide?

The canonical SMILES for 3-chloro-5-[(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)c2cc(Cl)cc(C(=O)N(C)C)c2)n1.

What is the InChIKey of 3-chloro-5-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide?

The InChIKey is RIMOBZDNLSZHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl3N4O4/c1-30(2)24(34)15-9-16(25)11-17(10-15)31(13-14-4-5-18(26)19(27)8-14)22(33)12-20(32)23-28-7-6-21(29-23)35-3/h4-11H,12-13H2,1-3H3.

What are the key properties of 3-chloro-5-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide?

3-chloro-5-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide has a molecular weight of 535.82 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 505250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).