[2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]methanone

C39H50Cl2N6O3 — CID 25262731

About [2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]methanone

[2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]methanone (PubChem CID 25262731) has the molecular formula C39H50Cl2N6O3 and a molecular weight of 721.77 g/mol. Its IUPAC name is [2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]methanone
• PubChem CID: 25262731
• Molecular Formula: C39H50Cl2N6O3
• Molecular Weight: 721.77 g/mol
• Exact Mass: 720.33
• IUPAC Name: [2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]methanone
• SMILES: CCOc1nc(C(C)(C)C)ncc1C1=NC(C)(c2ccc(Cl)cc2)C(C)(c2ccc(Cl)cc2)N1C(=O)N1CCC(N2CCCC(CO)C2)CC1
• InChI: InChI=1S/C39H50Cl2N6O3/c1-7-50-34-32(23-42-35(43-34)37(2,3)4)33-44-38(5,27-10-14-29(40)15-11-27)39(6,28-12-16-30(41)17-13-28)47(33)36(49)45-21-18-31(19-22-45)46-20-8-9-26(24-46)25-48/h10-17,23,26,31,48H,7-9,18-22,24-25H2,1-6H3
• InChIKey: DEOAUTFAARWRKP-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 94.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.77
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]methanone?

The IUPAC name of [2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]methanone (CID 25262731) is [2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]methanone.

What is the SMILES notation for [2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]methanone?

The canonical SMILES for [2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]methanone is CCOc1nc(C(C)(C)C)ncc1C1=NC(C)(c2ccc(Cl)cc2)C(C)(c2ccc(Cl)cc2)N1C(=O)N1CCC(N2CCCC(CO)C2)CC1.

What is the InChIKey of [2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]methanone?

The InChIKey is DEOAUTFAARWRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50Cl2N6O3/c1-7-50-34-32(23-42-35(43-34)37(2,3)4)33-44-38(5,27-10-14-29(40)15-11-27)39(6,28-12-16-30(41)17-13-28)47(33)36(49)45-21-18-31(19-22-45)46-20-8-9-26(24-46)25-48/h10-17,23,26,31,48H,7-9,18-22,24-25H2,1-6H3.

What are the key properties of [2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]methanone?

[2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 721.77 g/mol, XLogP of 7.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-dimethylimidazol-1-yl]-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 25262731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).