5-benzyl-2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]pyrimidine

C22H23BrN4 — CID 53326744

IUPAC5-benzyl-2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]pyrimidine
SMILESBrc1ccccc1CN1CCN(c2ncc(Cc3ccccc3)cn2)CC1
InChIInChI=1S/C22H23BrN4/c23-21-9-5-4-8-20(21)17-26-10-12-27(13-11-26)22-24-15-19(16-25-22)14-18-6-2-1-3-7-18/h1-9,15-16H,10-14,17H2
InChIKeyRXYCYUIFTXWERI-UHFFFAOYSA-N
MW423.36 g/mol
LogP4.15
Rot. Bonds5

About 5-benzyl-2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]pyrimidine

5-benzyl-2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]pyrimidine (PubChem CID 53326744) has the molecular formula C22H23BrN4 and a molecular weight of 423.36 g/mol. Its IUPAC name is 5-benzyl-2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-benzyl-2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]pyrimidine
PubChem CID53326744
Molecular FormulaC22H23BrN4
Molecular Weight423.36 g/mol
Exact Mass422.11
IUPAC Name5-benzyl-2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]pyrimidine
SMILESBrc1ccccc1CN1CCN(c2ncc(Cc3ccccc3)cn2)CC1
InChIInChI=1S/C22H23BrN4/c23-21-9-5-4-8-20(21)17-26-10-12-27(13-11-26)22-24-15-19(16-25-22)14-18-6-2-1-3-7-18/h1-9,15-16H,10-14,17H2
InChIKeyRXYCYUIFTXWERI-UHFFFAOYSA-N
XLogP4.15
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.36
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-benzyl-2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 5-benzyl-2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]pyrimidine (CID 53326744) is 5-benzyl-2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 5-benzyl-2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 5-benzyl-2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]pyrimidine is Brc1ccccc1CN1CCN(c2ncc(Cc3ccccc3)cn2)CC1.
What is the InChIKey of 5-benzyl-2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]pyrimidine?
The InChIKey is RXYCYUIFTXWERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4/c23-21-9-5-4-8-20(21)17-26-10-12-27(13-11-26)22-24-15-19(16-25-22)14-18-6-2-1-3-7-18/h1-9,15-16H,10-14,17H2.
What are the key properties of 5-benzyl-2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]pyrimidine?
5-benzyl-2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]pyrimidine has a molecular weight of 423.36 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 53326744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).