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

C24H21Cl3N4O4 — CID 505288

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

2-chloro-4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N-(2-hydroxyethyl)-N-methylbenzamide (PubChem CID 505288) has the molecular formula C24H21Cl3N4O4 and a molecular weight of 535.82 g/mol. Its IUPAC name is 2-chloro-4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N-(2-hydroxyethyl)-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-chloro-4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N-(2-hydroxyethyl)-N-methylbenzamide
• PubChem CID: 505288
• Molecular Formula: C24H21Cl3N4O4
• Molecular Weight: 535.82 g/mol
• Exact Mass: 534.06
• IUPAC Name: 2-chloro-4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N-(2-hydroxyethyl)-N-methylbenzamide
• SMILES: CN(CCO)C(=O)c1ccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)cc1Cl
• InChI: InChI=1S/C24H21Cl3N4O4/c1-30(9-10-32)24(35)17-5-4-16(12-19(17)26)31(14-15-3-6-18(25)20(27)11-15)22(34)13-21(33)23-28-7-2-8-29-23/h2-8,11-12,32H,9-10,13-14H2,1H3
• InChIKey: LJFOTLMIGTUEES-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 103.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.82
LogP ≤ 5	4.31
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-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N-(2-hydroxyethyl)-N-methylbenzamide?

The IUPAC name of 2-chloro-4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N-(2-hydroxyethyl)-N-methylbenzamide (CID 505288) is 2-chloro-4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N-(2-hydroxyethyl)-N-methylbenzamide.

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

The canonical SMILES for 2-chloro-4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N-(2-hydroxyethyl)-N-methylbenzamide is CN(CCO)C(=O)c1ccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)cc1Cl.

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

The InChIKey is LJFOTLMIGTUEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl3N4O4/c1-30(9-10-32)24(35)17-5-4-16(12-19(17)26)31(14-15-3-6-18(25)20(27)11-15)22(34)13-21(33)23-28-7-2-8-29-23/h2-8,11-12,32H,9-10,13-14H2,1H3.

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

2-chloro-4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N-(2-hydroxyethyl)-N-methylbenzamide has a molecular weight of 535.82 g/mol, XLogP of 4.31, 9 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-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N-(2-hydroxyethyl)-N-methylbenzamide is sourced from PubChem (CID 505288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).