tert-butyl 4-[[1-amino-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-yl]methyl]-4-phenylpiperidine-1-carboxylate

C36H42N7O2+ — CID 18375557

About tert-butyl 4-[[1-amino-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-yl]methyl]-4-phenylpiperidine-1-carboxylate

tert-butyl 4-[[1-amino-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-yl]methyl]-4-phenylpiperidine-1-carboxylate (PubChem CID 18375557) has the molecular formula C36H42N7O2+ and a molecular weight of 604.78 g/mol. Its IUPAC name is tert-butyl 4-[[1-amino-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-yl]methyl]-4-phenylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[1-amino-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-yl]methyl]-4-phenylpiperidine-1-carboxylate
• PubChem CID: 18375557
• Molecular Formula: C36H42N7O2+
• Molecular Weight: 604.78 g/mol
• Exact Mass: 604.34
• IUPAC Name: tert-butyl 4-[[1-amino-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-yl]methyl]-4-phenylpiperidine-1-carboxylate
• SMILES: CC(Nc1nccc([N+]2(N)C=Nc3cc(CC4(c5ccccc5)CCN(C(=O)OC(C)(C)C)CC4)ccc32)n1)c1ccccc1
• InChI: InChI=1S/C36H42N7O2/c1-26(28-11-7-5-8-12-28)40-33-38-20-17-32(41-33)43(37)25-39-30-23-27(15-16-31(30)43)24-36(29-13-9-6-10-14-29)18-21-42(22-19-36)34(44)45-35(2,3)4/h5-17,20,23,25-26H,18-19,21-22,24,37H2,1-4H3,(H,38,40,41)/q+1
• InChIKey: BXLICXHWVZXYJX-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 105.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.78
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-amino-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-yl]methyl]-4-phenylpiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[1-amino-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-yl]methyl]-4-phenylpiperidine-1-carboxylate (CID 18375557) is tert-butyl 4-[[1-amino-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-yl]methyl]-4-phenylpiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[1-amino-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-yl]methyl]-4-phenylpiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[1-amino-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-yl]methyl]-4-phenylpiperidine-1-carboxylate is CC(Nc1nccc([N+]2(N)C=Nc3cc(CC4(c5ccccc5)CCN(C(=O)OC(C)(C)C)CC4)ccc32)n1)c1ccccc1.

What is the InChIKey of tert-butyl 4-[[1-amino-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-yl]methyl]-4-phenylpiperidine-1-carboxylate?

The InChIKey is BXLICXHWVZXYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N7O2/c1-26(28-11-7-5-8-12-28)40-33-38-20-17-32(41-33)43(37)25-39-30-23-27(15-16-31(30)43)24-36(29-13-9-6-10-14-29)18-21-42(22-19-36)34(44)45-35(2,3)4/h5-17,20,23,25-26H,18-19,21-22,24,37H2,1-4H3,(H,38,40,41)/q+1.

What are the key properties of tert-butyl 4-[[1-amino-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-yl]methyl]-4-phenylpiperidine-1-carboxylate?

tert-butyl 4-[[1-amino-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-yl]methyl]-4-phenylpiperidine-1-carboxylate has a molecular weight of 604.78 g/mol, XLogP of 7.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[1-amino-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-yl]methyl]-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 18375557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).