1-[2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidine-3-carboxamide

C34H40Cl2N6O3 — CID 25262895

About 1-[2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidine-3-carboxamide

1-[2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidine-3-carboxamide (PubChem CID 25262895) has the molecular formula C34H40Cl2N6O3 and a molecular weight of 651.64 g/mol. Its IUPAC name is 1-[2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidine-3-carboxamide
• PubChem CID: 25262895
• Molecular Formula: C34H40Cl2N6O3
• Molecular Weight: 651.64 g/mol
• Exact Mass: 650.25
• IUPAC Name: 1-[2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidine-3-carboxamide
• SMILES: CCOc1nc(C(C)(C)C)ncc1C1=NC(C)(c2ccc(Cl)cc2)C(C)(c2ccc(Cl)cc2)N1C(=O)N1CCCC(C(N)=O)C1
• InChI: InChI=1S/C34H40Cl2N6O3/c1-7-45-29-26(19-38-30(39-29)32(2,3)4)28-40-33(5,22-10-14-24(35)15-11-22)34(6,23-12-16-25(36)17-13-23)42(28)31(44)41-18-8-9-21(20-41)27(37)43/h10-17,19,21H,7-9,18,20H2,1-6H3,(H2,37,43)
• InChIKey: VQZGVCMWTFUIPQ-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 114.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.64
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidine-3-carboxamide?

The IUPAC name of 1-[2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidine-3-carboxamide (CID 25262895) is 1-[2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidine-3-carboxamide.

What is the SMILES notation for 1-[2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidine-3-carboxamide?

The canonical SMILES for 1-[2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidine-3-carboxamide is CCOc1nc(C(C)(C)C)ncc1C1=NC(C)(c2ccc(Cl)cc2)C(C)(c2ccc(Cl)cc2)N1C(=O)N1CCCC(C(N)=O)C1.

What is the InChIKey of 1-[2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidine-3-carboxamide?

The InChIKey is VQZGVCMWTFUIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40Cl2N6O3/c1-7-45-29-26(19-38-30(39-29)32(2,3)4)28-40-33(5,22-10-14-24(35)15-11-22)34(6,23-12-16-25(36)17-13-23)42(28)31(44)41-18-8-9-21(20-41)27(37)43/h10-17,19,21H,7-9,18,20H2,1-6H3,(H2,37,43).

What are the key properties of 1-[2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidine-3-carboxamide?

1-[2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidine-3-carboxamide has a molecular weight of 651.64 g/mol, XLogP of 6.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidine-3-carboxamide is sourced from PubChem (CID 25262895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).