2-[4-[4-(5-benzhydryltetrazol-1-yl)butyl]piperazin-1-yl]pyrimidine

C₂₆H₃₀N₈ — CID 155556044

About 2-[4-[4-(5-benzhydryltetrazol-1-yl)butyl]piperazin-1-yl]pyrimidine

2-[4-[4-(5-benzhydryltetrazol-1-yl)butyl]piperazin-1-yl]pyrimidine (PubChem CID 155556044) has the molecular formula C₂₆H₃₀N₈ and a molecular weight of 454.58 g/mol. Its IUPAC name is 2-[4-[4-(5-benzhydryltetrazol-1-yl)butyl]piperazin-1-yl]pyrimidine.

Molecular Properties

• Compound Name: 2-[4-[4-(5-benzhydryltetrazol-1-yl)butyl]piperazin-1-yl]pyrimidine
• PubChem CID: 155556044
• Molecular Formula: C₂₆H₃₀N₈
• Molecular Weight: 454.58 g/mol
• Exact Mass: 454.26
• IUPAC Name: 2-[4-[4-(5-benzhydryltetrazol-1-yl)butyl]piperazin-1-yl]pyrimidine
• SMILES: c1ccc(C(c2ccccc2)c2nnnn2CCCCN2CCN(c3ncccn3)CC2)cc1
• InChI: InChI=1S/C26H30N8/c1-3-10-22(11-4-1)24(23-12-5-2-6-13-23)25-29-30-31-34(25)17-8-7-16-32-18-20-33(21-19-32)26-27-14-9-15-28-26/h1-6,9-15,24H,7-8,16-21H2
• InChIKey: UZMFETDRCQYXIG-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 75.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.58
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(5-benzhydryltetrazol-1-yl)butyl]piperazin-1-yl]pyrimidine?

The IUPAC name of 2-[4-[4-(5-benzhydryltetrazol-1-yl)butyl]piperazin-1-yl]pyrimidine (CID 155556044) is 2-[4-[4-(5-benzhydryltetrazol-1-yl)butyl]piperazin-1-yl]pyrimidine.

What is the SMILES notation for 2-[4-[4-(5-benzhydryltetrazol-1-yl)butyl]piperazin-1-yl]pyrimidine?

The canonical SMILES for 2-[4-[4-(5-benzhydryltetrazol-1-yl)butyl]piperazin-1-yl]pyrimidine is c1ccc(C(c2ccccc2)c2nnnn2CCCCN2CCN(c3ncccn3)CC2)cc1.

What is the InChIKey of 2-[4-[4-(5-benzhydryltetrazol-1-yl)butyl]piperazin-1-yl]pyrimidine?

The InChIKey is UZMFETDRCQYXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8/c1-3-10-22(11-4-1)24(23-12-5-2-6-13-23)25-29-30-31-34(25)17-8-7-16-32-18-20-33(21-19-32)26-27-14-9-15-28-26/h1-6,9-15,24H,7-8,16-21H2.

What are the key properties of 2-[4-[4-(5-benzhydryltetrazol-1-yl)butyl]piperazin-1-yl]pyrimidine?

2-[4-[4-(5-benzhydryltetrazol-1-yl)butyl]piperazin-1-yl]pyrimidine has a molecular weight of 454.58 g/mol, XLogP of 3.25, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(5-benzhydryltetrazol-1-yl)butyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 155556044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155556044 — identifiers, structure, computed properties (public domain)

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