2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl chloride

C26H25Cl3N4O2 — CID 86613632

About 2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl chloride

2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl chloride (PubChem CID 86613632) has the molecular formula C26H25Cl3N4O2 and a molecular weight of 531.87 g/mol. Its IUPAC name is 2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl chloride.

Molecular Properties

• Compound Name: 2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl chloride
• PubChem CID: 86613632
• Molecular Formula: C26H25Cl3N4O2
• Molecular Weight: 531.87 g/mol
• Exact Mass: 530.10
• IUPAC Name: 2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl chloride
• SMILES: CCOc1nc(C(C)(C)C)ncc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)Cl
• InChI: InChI=1S/C26H25Cl3N4O2/c1-5-35-23-19(14-30-24(32-23)26(2,3)4)22-31-20(15-6-10-17(27)11-7-15)21(33(22)25(29)34)16-8-12-18(28)13-9-16/h6-14,20-21H,5H2,1-4H3
• InChIKey: LQXUEDWGQWCEHW-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 67.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.87
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl chloride?

The IUPAC name of 2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl chloride (CID 86613632) is 2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl chloride.

What is the SMILES notation for 2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl chloride?

The canonical SMILES for 2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl chloride is CCOc1nc(C(C)(C)C)ncc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)Cl.

What is the InChIKey of 2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl chloride?

The InChIKey is LQXUEDWGQWCEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl3N4O2/c1-5-35-23-19(14-30-24(32-23)26(2,3)4)22-31-20(15-6-10-17(27)11-7-15)21(33(22)25(29)34)16-8-12-18(28)13-9-16/h6-14,20-21H,5H2,1-4H3.

What are the key properties of 2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl chloride?

2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl chloride has a molecular weight of 531.87 g/mol, XLogP of 7.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl chloride is sourced from PubChem (CID 86613632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).