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

C26H25Cl2N5O4 — CID 505186

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

5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide (PubChem CID 505186) has the molecular formula C26H25Cl2N5O4 and a molecular weight of 542.42 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide
• PubChem CID: 505186
• Molecular Formula: C26H25Cl2N5O4
• Molecular Weight: 542.42 g/mol
• Exact Mass: 541.13
• IUPAC Name: 5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide
• SMILES: CN(C)C(=O)c1cc(C(=O)N(C)C)cc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)c1
• InChI: InChI=1S/C26H25Cl2N5O4/c1-31(2)25(36)17-11-18(26(37)32(3)4)13-19(12-17)33(15-16-6-7-20(27)21(28)10-16)23(35)14-22(34)24-29-8-5-9-30-24/h5-13H,14-15H2,1-4H3
• InChIKey: HQVBVXBCJITBFR-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 103.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.42
LogP ≤ 5	3.99
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 5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide?

The IUPAC name of 5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide (CID 505186) is 5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide.

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

The canonical SMILES for 5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide is CN(C)C(=O)c1cc(C(=O)N(C)C)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]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide?

The InChIKey is HQVBVXBCJITBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N5O4/c1-31(2)25(36)17-11-18(26(37)32(3)4)13-19(12-17)33(15-16-6-7-20(27)21(28)10-16)23(35)14-22(34)24-29-8-5-9-30-24/h5-13H,14-15H2,1-4H3.

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

5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide has a molecular weight of 542.42 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 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]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 505186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).