1-[(E)-C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]-3-(3-chlorophenyl)urea

C25H27Cl2N7O — CID 135609993

About 1-[(E)-C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]-3-(3-chlorophenyl)urea

1-[(E)-C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]-3-(3-chlorophenyl)urea (PubChem CID 135609993) has the molecular formula C25H27Cl2N7O and a molecular weight of 512.45 g/mol. Its IUPAC name is 1-[(E)-C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]-3-(3-chlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[(E)-C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]-3-(3-chlorophenyl)urea
• PubChem CID: 135609993
• Molecular Formula: C25H27Cl2N7O
• Molecular Weight: 512.45 g/mol
• Exact Mass: 511.17
• IUPAC Name: 1-[(E)-C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]-3-(3-chlorophenyl)urea
• SMILES: Cc1cc(C)nc(/N=C(\NC(=O)Nc2cccc(Cl)c2)N2CCN(c3cc(Cl)ccc3C)CC2)n1
• InChI: InChI=1S/C25H27Cl2N7O/c1-16-7-8-20(27)15-22(16)33-9-11-34(12-10-33)24(31-23-28-17(2)13-18(3)29-23)32-25(35)30-21-6-4-5-19(26)14-21/h4-8,13-15H,9-12H2,1-3H3,(H2,28,29,30,31,32,35)
• InChIKey: ARXXUSRRGQAJQT-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 85.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.45
LogP ≤ 5	5.34
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-[(E)-C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]-3-(3-chlorophenyl)urea?

The IUPAC name of 1-[(E)-C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]-3-(3-chlorophenyl)urea (CID 135609993) is 1-[(E)-C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]-3-(3-chlorophenyl)urea.

What is the SMILES notation for 1-[(E)-C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]-3-(3-chlorophenyl)urea?

The canonical SMILES for 1-[(E)-C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]-3-(3-chlorophenyl)urea is Cc1cc(C)nc(/N=C(\NC(=O)Nc2cccc(Cl)c2)N2CCN(c3cc(Cl)ccc3C)CC2)n1.

What is the InChIKey of 1-[(E)-C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]-3-(3-chlorophenyl)urea?

The InChIKey is ARXXUSRRGQAJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N7O/c1-16-7-8-20(27)15-22(16)33-9-11-34(12-10-33)24(31-23-28-17(2)13-18(3)29-23)32-25(35)30-21-6-4-5-19(26)14-21/h4-8,13-15H,9-12H2,1-3H3,(H2,28,29,30,31,32,35).

What are the key properties of 1-[(E)-C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]-3-(3-chlorophenyl)urea?

1-[(E)-C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]-3-(3-chlorophenyl)urea has a molecular weight of 512.45 g/mol, XLogP of 5.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]-3-(3-chlorophenyl)urea is sourced from PubChem (CID 135609993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).