1-(2,4-dichlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]urea

C20H18Cl2N6O — CID 135643746

About 1-(2,4-dichlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]urea

1-(2,4-dichlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]urea (PubChem CID 135643746) has the molecular formula C20H18Cl2N6O and a molecular weight of 429.31 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]urea.

Molecular Properties

• Compound Name: 1-(2,4-dichlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]urea
• PubChem CID: 135643746
• Molecular Formula: C20H18Cl2N6O
• Molecular Weight: 429.31 g/mol
• Exact Mass: 428.09
• IUPAC Name: 1-(2,4-dichlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]urea
• SMILES: Cc1cc(C)nc(/N=C(/NC(=O)Nc2ccc(Cl)cc2Cl)Nc2ccccc2)n1
• InChI: InChI=1S/C20H18Cl2N6O/c1-12-10-13(2)24-18(23-12)27-19(25-15-6-4-3-5-7-15)28-20(29)26-17-9-8-14(21)11-16(17)22/h3-11H,1-2H3,(H3,23,24,25,26,27,28,29)
• InChIKey: ZXXFTYWKPHPDFG-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 91.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.31
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-(2,4-dichlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]urea?

The IUPAC name of 1-(2,4-dichlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]urea (CID 135643746) is 1-(2,4-dichlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]urea.

What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]urea?

The canonical SMILES for 1-(2,4-dichlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]urea is Cc1cc(C)nc(/N=C(/NC(=O)Nc2ccc(Cl)cc2Cl)Nc2ccccc2)n1.

What is the InChIKey of 1-(2,4-dichlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]urea?

The InChIKey is ZXXFTYWKPHPDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N6O/c1-12-10-13(2)24-18(23-12)27-19(25-15-6-4-3-5-7-15)28-20(29)26-17-9-8-14(21)11-16(17)22/h3-11H,1-2H3,(H3,23,24,25,26,27,28,29).

What are the key properties of 1-(2,4-dichlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]urea?

1-(2,4-dichlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]urea has a molecular weight of 429.31 g/mol, XLogP of 5.32, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dichlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]urea is sourced from PubChem (CID 135643746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).