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

C25H23Cl2N5O4 — CID 505187

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

5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-1-N,3-N,3-N-trimethylbenzene-1,3-dicarboxamide (PubChem CID 505187) has the molecular formula C25H23Cl2N5O4 and a molecular weight of 528.40 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-1-N,3-N,3-N-trimethylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-1-N,3-N,3-N-trimethylbenzene-1,3-dicarboxamide
• PubChem CID: 505187
• Molecular Formula: C25H23Cl2N5O4
• Molecular Weight: 528.40 g/mol
• Exact Mass: 527.11
• IUPAC Name: 5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-1-N,3-N,3-N-trimethylbenzene-1,3-dicarboxamide
• SMILES: CNC(=O)c1cc(C(=O)N(C)C)cc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)c1
• InChI: InChI=1S/C25H23Cl2N5O4/c1-28-24(35)16-10-17(25(36)31(2)3)12-18(11-16)32(14-15-5-6-19(26)20(27)9-15)22(34)13-21(33)23-29-7-4-8-30-23/h4-12H,13-14H2,1-3H3,(H,28,35)
• InChIKey: CPCQTYKCIYRPIA-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 112.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.40
LogP ≤ 5	3.65
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]-1-N,3-N,3-N-trimethylbenzene-1,3-dicarboxamide?

The IUPAC name of 5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-1-N,3-N,3-N-trimethylbenzene-1,3-dicarboxamide (CID 505187) is 5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-1-N,3-N,3-N-trimethylbenzene-1,3-dicarboxamide.

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

The canonical SMILES for 5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-1-N,3-N,3-N-trimethylbenzene-1,3-dicarboxamide is CNC(=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,3-N,3-N-trimethylbenzene-1,3-dicarboxamide?

The InChIKey is CPCQTYKCIYRPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N5O4/c1-28-24(35)16-10-17(25(36)31(2)3)12-18(11-16)32(14-15-5-6-19(26)20(27)9-15)22(34)13-21(33)23-29-7-4-8-30-23/h4-12H,13-14H2,1-3H3,(H,28,35).

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

5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-1-N,3-N,3-N-trimethylbenzene-1,3-dicarboxamide has a molecular weight of 528.40 g/mol, XLogP of 3.65, 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]-1-N,3-N,3-N-trimethylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 505187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).