2-[4-[3-(5-benzhydryltetrazol-1-yl)propyl]piperazin-1-yl]pyrimidine

C25H28N8 — CID 132578506

IUPAC2-[4-[3-(5-benzhydryltetrazol-1-yl)propyl]piperazin-1-yl]pyrimidine
SMILESc1ccc(C(c2ccccc2)c2nnnn2CCCN2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C25H28N8/c1-3-9-21(10-4-1)23(22-11-5-2-6-12-22)24-28-29-30-33(24)16-8-15-31-17-19-32(20-18-31)25-26-13-7-14-27-25/h1-7,9-14,23H,8,15-20H2
InChIKeyYZVZRYKFKRFRCO-UHFFFAOYSA-N
MW440.56 g/mol
LogP2.86
Rot. Bonds8

About 2-[4-[3-(5-benzhydryltetrazol-1-yl)propyl]piperazin-1-yl]pyrimidine

2-[4-[3-(5-benzhydryltetrazol-1-yl)propyl]piperazin-1-yl]pyrimidine (PubChem CID 132578506) has the molecular formula C25H28N8 and a molecular weight of 440.56 g/mol. Its IUPAC name is 2-[4-[3-(5-benzhydryltetrazol-1-yl)propyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[3-(5-benzhydryltetrazol-1-yl)propyl]piperazin-1-yl]pyrimidine
PubChem CID132578506
Molecular FormulaC25H28N8
Molecular Weight440.56 g/mol
Exact Mass440.24
IUPAC Name2-[4-[3-(5-benzhydryltetrazol-1-yl)propyl]piperazin-1-yl]pyrimidine
SMILESc1ccc(C(c2ccccc2)c2nnnn2CCCN2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C25H28N8/c1-3-9-21(10-4-1)23(22-11-5-2-6-12-22)24-28-29-30-33(24)16-8-15-31-17-19-32(20-18-31)25-26-13-7-14-27-25/h1-7,9-14,23H,8,15-20H2
InChIKeyYZVZRYKFKRFRCO-UHFFFAOYSA-N
XLogP2.86
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(5-benzhydryltetrazol-1-yl)propyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[3-(5-benzhydryltetrazol-1-yl)propyl]piperazin-1-yl]pyrimidine (CID 132578506) is 2-[4-[3-(5-benzhydryltetrazol-1-yl)propyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[3-(5-benzhydryltetrazol-1-yl)propyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[3-(5-benzhydryltetrazol-1-yl)propyl]piperazin-1-yl]pyrimidine is c1ccc(C(c2ccccc2)c2nnnn2CCCN2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of 2-[4-[3-(5-benzhydryltetrazol-1-yl)propyl]piperazin-1-yl]pyrimidine?
The InChIKey is YZVZRYKFKRFRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8/c1-3-9-21(10-4-1)23(22-11-5-2-6-12-22)24-28-29-30-33(24)16-8-15-31-17-19-32(20-18-31)25-26-13-7-14-27-25/h1-7,9-14,23H,8,15-20H2.
What are the key properties of 2-[4-[3-(5-benzhydryltetrazol-1-yl)propyl]piperazin-1-yl]pyrimidine?
2-[4-[3-(5-benzhydryltetrazol-1-yl)propyl]piperazin-1-yl]pyrimidine has a molecular weight of 440.56 g/mol, XLogP of 2.86, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(5-benzhydryltetrazol-1-yl)propyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 132578506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).