1-(4-chlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-quinolin-3-ylcarbamimidoyl]urea

C23H20ClN7O — CID 135609969

About 1-(4-chlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-quinolin-3-ylcarbamimidoyl]urea

1-(4-chlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-quinolin-3-ylcarbamimidoyl]urea (PubChem CID 135609969) has the molecular formula C23H20ClN7O and a molecular weight of 445.91 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-quinolin-3-ylcarbamimidoyl]urea.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-quinolin-3-ylcarbamimidoyl]urea
• PubChem CID: 135609969
• Molecular Formula: C23H20ClN7O
• Molecular Weight: 445.91 g/mol
• Exact Mass: 445.14
• IUPAC Name: 1-(4-chlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-quinolin-3-ylcarbamimidoyl]urea
• SMILES: Cc1cc(C)nc(/N=C(/NC(=O)Nc2ccc(Cl)cc2)Nc2cnc3ccccc3c2)n1
• InChI: InChI=1S/C23H20ClN7O/c1-14-11-15(2)27-21(26-14)30-22(31-23(32)29-18-9-7-17(24)8-10-18)28-19-12-16-5-3-4-6-20(16)25-13-19/h3-13H,1-2H3,(H3,26,27,28,29,30,31,32)
• InChIKey: HPAPCMBUWMZWPQ-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 104.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.91
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
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-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-quinolin-3-ylcarbamimidoyl]urea?

The IUPAC name of 1-(4-chlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-quinolin-3-ylcarbamimidoyl]urea (CID 135609969) is 1-(4-chlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-quinolin-3-ylcarbamimidoyl]urea.

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

The canonical SMILES for 1-(4-chlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-quinolin-3-ylcarbamimidoyl]urea is Cc1cc(C)nc(/N=C(/NC(=O)Nc2ccc(Cl)cc2)Nc2cnc3ccccc3c2)n1.

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

The InChIKey is HPAPCMBUWMZWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN7O/c1-14-11-15(2)27-21(26-14)30-22(31-23(32)29-18-9-7-17(24)8-10-18)28-19-12-16-5-3-4-6-20(16)25-13-19/h3-13H,1-2H3,(H3,26,27,28,29,30,31,32).

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

1-(4-chlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-quinolin-3-ylcarbamimidoyl]urea has a molecular weight of 445.91 g/mol, XLogP of 5.22, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-quinolin-3-ylcarbamimidoyl]urea is sourced from PubChem (CID 135609969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).