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

C22H23ClN6O2 — CID 135422702

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

1-(3-chlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]urea (PubChem CID 135422702) has the molecular formula C22H23ClN6O2 and a molecular weight of 438.92 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]urea.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]urea
• PubChem CID: 135422702
• Molecular Formula: C22H23ClN6O2
• Molecular Weight: 438.92 g/mol
• Exact Mass: 438.16
• IUPAC Name: 1-(3-chlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]urea
• SMILES: CCOc1ccc(N/C(=N\c2nc(C)cc(C)n2)NC(=O)Nc2cccc(Cl)c2)cc1
• InChI: InChI=1S/C22H23ClN6O2/c1-4-31-19-10-8-17(9-11-19)26-21(28-20-24-14(2)12-15(3)25-20)29-22(30)27-18-7-5-6-16(23)13-18/h5-13H,4H2,1-3H3,(H3,24,25,26,27,28,29,30)
• InChIKey: AFNWBRMKZIHUOD-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 100.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.92
LogP ≤ 5	5.07
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-(3-chlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]urea?

The IUPAC name of 1-(3-chlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]urea (CID 135422702) is 1-(3-chlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]urea.

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

The canonical SMILES for 1-(3-chlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]urea is CCOc1ccc(N/C(=N\c2nc(C)cc(C)n2)NC(=O)Nc2cccc(Cl)c2)cc1.

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

The InChIKey is AFNWBRMKZIHUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O2/c1-4-31-19-10-8-17(9-11-19)26-21(28-20-24-14(2)12-15(3)25-20)29-22(30)27-18-7-5-6-16(23)13-18/h5-13H,4H2,1-3H3,(H3,24,25,26,27,28,29,30).

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

1-(3-chlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]urea has a molecular weight of 438.92 g/mol, XLogP of 5.07, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]urea is sourced from PubChem (CID 135422702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).