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

C25H26Cl3N7O — CID 135609992

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

1-[(E)-C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]-3-(3,4-dichlorophenyl)urea (PubChem CID 135609992) has the molecular formula C25H26Cl3N7O and a molecular weight of 546.89 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-(3,4-dichlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[(E)-C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]-3-(3,4-dichlorophenyl)urea
• PubChem CID: 135609992
• Molecular Formula: C25H26Cl3N7O
• Molecular Weight: 546.89 g/mol
• Exact Mass: 545.13
• IUPAC Name: 1-[(E)-C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]-3-(3,4-dichlorophenyl)urea
• SMILES: Cc1cc(C)nc(/N=C(\NC(=O)Nc2ccc(Cl)c(Cl)c2)N2CCN(c3cc(Cl)ccc3C)CC2)n1
• InChI: InChI=1S/C25H26Cl3N7O/c1-15-4-5-18(26)13-22(15)34-8-10-35(11-9-34)24(32-23-29-16(2)12-17(3)30-23)33-25(36)31-19-6-7-20(27)21(28)14-19/h4-7,12-14H,8-11H2,1-3H3,(H2,29,30,31,32,33,36)
• InChIKey: GMFPNYCXHAWYEV-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 85.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.89
LogP ≤ 5	5.99
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-(3,4-dichlorophenyl)urea?

The IUPAC name of 1-[(E)-C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]-3-(3,4-dichlorophenyl)urea (CID 135609992) is 1-[(E)-C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]-3-(3,4-dichlorophenyl)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-(3,4-dichlorophenyl)urea?

The canonical SMILES for 1-[(E)-C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]-3-(3,4-dichlorophenyl)urea is Cc1cc(C)nc(/N=C(\NC(=O)Nc2ccc(Cl)c(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-(3,4-dichlorophenyl)urea?

The InChIKey is GMFPNYCXHAWYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl3N7O/c1-15-4-5-18(26)13-22(15)34-8-10-35(11-9-34)24(32-23-29-16(2)12-17(3)30-23)33-25(36)31-19-6-7-20(27)21(28)14-19/h4-7,12-14H,8-11H2,1-3H3,(H2,29,30,31,32,33,36).

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-(3,4-dichlorophenyl)urea?

1-[(E)-C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]-3-(3,4-dichlorophenyl)urea has a molecular weight of 546.89 g/mol, XLogP of 5.99, 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-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 135609992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).