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

C22H22Cl2N6O — CID 135500429

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

1-(3,4-dichlorophenyl)-3-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethylphenyl)carbamimidoyl]urea (PubChem CID 135500429) has the molecular formula C22H22Cl2N6O and a molecular weight of 457.37 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethylphenyl)carbamimidoyl]urea.

Molecular Properties

• Compound Name: 1-(3,4-dichlorophenyl)-3-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethylphenyl)carbamimidoyl]urea
• PubChem CID: 135500429
• Molecular Formula: C22H22Cl2N6O
• Molecular Weight: 457.37 g/mol
• Exact Mass: 456.12
• IUPAC Name: 1-(3,4-dichlorophenyl)-3-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethylphenyl)carbamimidoyl]urea
• SMILES: CCc1ccc(NC(=Nc2nc(C)cc(C)n2)NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
• InChI: InChI=1S/C22H22Cl2N6O/c1-4-15-5-7-16(8-6-15)27-21(29-20-25-13(2)11-14(3)26-20)30-22(31)28-17-9-10-18(23)19(24)12-17/h5-12H,4H2,1-3H3,(H3,25,26,27,28,29,30,31)
• InChIKey: TXAGFWIPIBEGPE-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 91.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.37
LogP ≤ 5	5.88
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-(3,4-dichlorophenyl)-3-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethylphenyl)carbamimidoyl]urea?

The IUPAC name of 1-(3,4-dichlorophenyl)-3-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethylphenyl)carbamimidoyl]urea (CID 135500429) is 1-(3,4-dichlorophenyl)-3-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethylphenyl)carbamimidoyl]urea.

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

The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethylphenyl)carbamimidoyl]urea is CCc1ccc(NC(=Nc2nc(C)cc(C)n2)NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1.

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

The InChIKey is TXAGFWIPIBEGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N6O/c1-4-15-5-7-16(8-6-15)27-21(29-20-25-13(2)11-14(3)26-20)30-22(31)28-17-9-10-18(23)19(24)12-17/h5-12H,4H2,1-3H3,(H3,25,26,27,28,29,30,31).

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

1-(3,4-dichlorophenyl)-3-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethylphenyl)carbamimidoyl]urea has a molecular weight of 457.37 g/mol, XLogP of 5.88, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dichlorophenyl)-3-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethylphenyl)carbamimidoyl]urea is sourced from PubChem (CID 135500429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).