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

C26H30N8 — CID 155556044

IUPAC2-[4-[4-(5-benzhydryltetrazol-1-yl)butyl]piperazin-1-yl]pyrimidine
SMILESc1ccc(C(c2ccccc2)c2nnnn2CCCCN2CCN(c3ncccn3)CC2)cc1
InChIInChI=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
InChIKeyUZMFETDRCQYXIG-UHFFFAOYSA-N
MW454.58 g/mol
LogP3.25
Rot. Bonds9

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 Name2-[4-[4-(5-benzhydryltetrazol-1-yl)butyl]piperazin-1-yl]pyrimidine
PubChem CID155556044
Molecular FormulaC26H30N8
Molecular Weight454.58 g/mol
Exact Mass454.26
IUPAC Name2-[4-[4-(5-benzhydryltetrazol-1-yl)butyl]piperazin-1-yl]pyrimidine
SMILESc1ccc(C(c2ccccc2)c2nnnn2CCCCN2CCN(c3ncccn3)CC2)cc1
InChIInChI=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
InChIKeyUZMFETDRCQYXIG-UHFFFAOYSA-N
XLogP3.25
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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).