5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-3-N,3-N-dimethylbenzene-1,3-dicarboxamide

C24H21Cl2N5O4 — CID 505188

About 5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-3-N,3-N-dimethylbenzene-1,3-dicarboxamide

5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-3-N,3-N-dimethylbenzene-1,3-dicarboxamide (PubChem CID 505188) has the molecular formula C24H21Cl2N5O4 and a molecular weight of 514.37 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-3-N,3-N-dimethylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-3-N,3-N-dimethylbenzene-1,3-dicarboxamide
• PubChem CID: 505188
• Molecular Formula: C24H21Cl2N5O4
• Molecular Weight: 514.37 g/mol
• Exact Mass: 513.10
• IUPAC Name: 5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-3-N,3-N-dimethylbenzene-1,3-dicarboxamide
• SMILES: CN(C)C(=O)c1cc(C(N)=O)cc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)c1
• InChI: InChI=1S/C24H21Cl2N5O4/c1-30(2)24(35)16-9-15(22(27)34)10-17(11-16)31(13-14-4-5-18(25)19(26)8-14)21(33)12-20(32)23-28-6-3-7-29-23/h3-11H,12-13H2,1-2H3,(H2,27,34)
• InChIKey: ZUNKOQGSJGTCHL-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 126.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.37
LogP ≤ 5	3.39
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 5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-3-N,3-N-dimethylbenzene-1,3-dicarboxamide?

The IUPAC name of 5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-3-N,3-N-dimethylbenzene-1,3-dicarboxamide (CID 505188) is 5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-3-N,3-N-dimethylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-3-N,3-N-dimethylbenzene-1,3-dicarboxamide?

The canonical SMILES for 5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-3-N,3-N-dimethylbenzene-1,3-dicarboxamide is CN(C)C(=O)c1cc(C(N)=O)cc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)c1.

What is the InChIKey of 5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-3-N,3-N-dimethylbenzene-1,3-dicarboxamide?

The InChIKey is ZUNKOQGSJGTCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N5O4/c1-30(2)24(35)16-9-15(22(27)34)10-17(11-16)31(13-14-4-5-18(25)19(26)8-14)21(33)12-20(32)23-28-6-3-7-29-23/h3-11H,12-13H2,1-2H3,(H2,27,34).

What are the key properties of 5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-3-N,3-N-dimethylbenzene-1,3-dicarboxamide?

5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-3-N,3-N-dimethylbenzene-1,3-dicarboxamide has a molecular weight of 514.37 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-3-N,3-N-dimethylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 505188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).