[(4S,5R)-2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

C34H42Cl2N6O3 — CID 25262281

About [(4S,5R)-2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

[(4S,5R)-2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (PubChem CID 25262281) has the molecular formula C34H42Cl2N6O3 and a molecular weight of 653.65 g/mol. Its IUPAC name is [(4S,5R)-2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(4S,5R)-2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
• PubChem CID: 25262281
• Molecular Formula: C34H42Cl2N6O3
• Molecular Weight: 653.65 g/mol
• Exact Mass: 652.27
• IUPAC Name: [(4S,5R)-2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
• SMILES: CCOc1nc(C(C)(C)C)ncc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCO)CC1
• InChI: InChI=1S/C34H42Cl2N6O3/c1-7-45-29-27(22-37-30(38-29)32(2,3)4)28-39-33(5,23-8-12-25(35)13-9-23)34(6,24-10-14-26(36)15-11-24)42(28)31(44)41-18-16-40(17-19-41)20-21-43/h8-15,22,43H,7,16-21H2,1-6H3/t33-,34+/m0/s1
• InChIKey: DWBVBQYAZIPMIG-SZAHLOSFSA-N
• XLogP: 6.10
• TPSA: 94.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.65
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?

The IUPAC name of [(4S,5R)-2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (CID 25262281) is [(4S,5R)-2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.

What is the SMILES notation for [(4S,5R)-2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?

The canonical SMILES for [(4S,5R)-2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is CCOc1nc(C(C)(C)C)ncc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCO)CC1.

What is the InChIKey of [(4S,5R)-2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?

The InChIKey is DWBVBQYAZIPMIG-SZAHLOSFSA-N. The full InChI is InChI=1S/C34H42Cl2N6O3/c1-7-45-29-27(22-37-30(38-29)32(2,3)4)28-39-33(5,23-8-12-25(35)13-9-23)34(6,24-10-14-26(36)15-11-24)42(28)31(44)41-18-16-40(17-19-41)20-21-43/h8-15,22,43H,7,16-21H2,1-6H3/t33-,34+/m0/s1.

What are the key properties of [(4S,5R)-2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?

[(4S,5R)-2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone has a molecular weight of 653.65 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,5R)-2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 25262281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).