1-(4-chlorophenyl)-3-[(Z)-C-[4-(4-chlorophenyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]urea

C24H25Cl2N7O — CID 135771565

About 1-(4-chlorophenyl)-3-[(Z)-C-[4-(4-chlorophenyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]urea

1-(4-chlorophenyl)-3-[(Z)-C-[4-(4-chlorophenyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]urea (PubChem CID 135771565) has the molecular formula C24H25Cl2N7O and a molecular weight of 498.42 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(Z)-C-[4-(4-chlorophenyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]urea.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-3-[(Z)-C-[4-(4-chlorophenyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]urea
• PubChem CID: 135771565
• Molecular Formula: C24H25Cl2N7O
• Molecular Weight: 498.42 g/mol
• Exact Mass: 497.15
• IUPAC Name: 1-(4-chlorophenyl)-3-[(Z)-C-[4-(4-chlorophenyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]urea
• SMILES: Cc1cc(C)nc(/N=C(/NC(=O)Nc2ccc(Cl)cc2)N2CCN(c3ccc(Cl)cc3)CC2)n1
• InChI: InChI=1S/C24H25Cl2N7O/c1-16-15-17(2)28-22(27-16)30-23(31-24(34)29-20-7-3-18(25)4-8-20)33-13-11-32(12-14-33)21-9-5-19(26)6-10-21/h3-10,15H,11-14H2,1-2H3,(H2,27,28,29,30,31,34)
• InChIKey: BILUVOCXYFLREA-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 85.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.42
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(Z)-C-[4-(4-chlorophenyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]urea?

The IUPAC name of 1-(4-chlorophenyl)-3-[(Z)-C-[4-(4-chlorophenyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]urea (CID 135771565) is 1-(4-chlorophenyl)-3-[(Z)-C-[4-(4-chlorophenyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]urea.

What is the SMILES notation for 1-(4-chlorophenyl)-3-[(Z)-C-[4-(4-chlorophenyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]urea?

The canonical SMILES for 1-(4-chlorophenyl)-3-[(Z)-C-[4-(4-chlorophenyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]urea is Cc1cc(C)nc(/N=C(/NC(=O)Nc2ccc(Cl)cc2)N2CCN(c3ccc(Cl)cc3)CC2)n1.

What is the InChIKey of 1-(4-chlorophenyl)-3-[(Z)-C-[4-(4-chlorophenyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]urea?

The InChIKey is BILUVOCXYFLREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N7O/c1-16-15-17(2)28-22(27-16)30-23(31-24(34)29-20-7-3-18(25)4-8-20)33-13-11-32(12-14-33)21-9-5-19(26)6-10-21/h3-10,15H,11-14H2,1-2H3,(H2,27,28,29,30,31,34).

What are the key properties of 1-(4-chlorophenyl)-3-[(Z)-C-[4-(4-chlorophenyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]urea?

1-(4-chlorophenyl)-3-[(Z)-C-[4-(4-chlorophenyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]urea has a molecular weight of 498.42 g/mol, XLogP of 5.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-3-[(Z)-C-[4-(4-chlorophenyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]urea is sourced from PubChem (CID 135771565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).