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

C22H22BrFN4 — CID 53318896

IUPAC5-benzyl-2-[4-[(2-bromo-5-fluorophenyl)methyl]piperazin-1-yl]pyrimidine
SMILESFc1ccc(Br)c(CN2CCN(c3ncc(Cc4ccccc4)cn3)CC2)c1
InChIInChI=1S/C22H22BrFN4/c23-21-7-6-20(24)13-19(21)16-27-8-10-28(11-9-27)22-25-14-18(15-26-22)12-17-4-2-1-3-5-17/h1-7,13-15H,8-12,16H2
InChIKeyYNNZJYMNOVSTEM-UHFFFAOYSA-N
MW441.35 g/mol
LogP4.29
Rot. Bonds5

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

5-benzyl-2-[4-[(2-bromo-5-fluorophenyl)methyl]piperazin-1-yl]pyrimidine (PubChem CID 53318896) has the molecular formula C22H22BrFN4 and a molecular weight of 441.35 g/mol. Its IUPAC name is 5-benzyl-2-[4-[(2-bromo-5-fluorophenyl)methyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-benzyl-2-[4-[(2-bromo-5-fluorophenyl)methyl]piperazin-1-yl]pyrimidine
PubChem CID53318896
Molecular FormulaC22H22BrFN4
Molecular Weight441.35 g/mol
Exact Mass440.10
IUPAC Name5-benzyl-2-[4-[(2-bromo-5-fluorophenyl)methyl]piperazin-1-yl]pyrimidine
SMILESFc1ccc(Br)c(CN2CCN(c3ncc(Cc4ccccc4)cn3)CC2)c1
InChIInChI=1S/C22H22BrFN4/c23-21-7-6-20(24)13-19(21)16-27-8-10-28(11-9-27)22-25-14-18(15-26-22)12-17-4-2-1-3-5-17/h1-7,13-15H,8-12,16H2
InChIKeyYNNZJYMNOVSTEM-UHFFFAOYSA-N
XLogP4.29
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.35
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-benzyl-2-[4-[(2-bromo-5-fluorophenyl)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

Related Compounds

2-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]pyrimidine
CID 16593308
2-[[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-fluorophenol
CID 50973078
1-[(2-bromo-5-fluorophenyl)methyl]piperidine
CID 137320857
1-[(2-bromo-5-fluorophenyl)methyl]azepane
CID 146004203
5-[(3-fluorophenyl)methyl]-2-piperazin-1-ylpyrimidine
CID 117224214
2-(4-benzylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine
CID 46838882
5-benzyl-2-piperazin-1-ylpyrimidine;hydron;chloride
CID 118022265
1-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperidin-4-amine
CID 117224100
4-(4-benzylpiperazin-1-yl)-5-bromopyridin-2-amine
CID 130949923
1-benzyl-4-(2,4-difluorophenyl)piperazine
CID 110454865
1-[(2-bromo-5-fluorophenyl)methyl]-N-methylpiperidin-3-amine
CID 55086252
2,4,6-tris(4-benzylpiperazin-1-yl)-1,3,5-triazine
CID 3393793

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[4-[(2-bromo-5-fluorophenyl)methyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 5-benzyl-2-[4-[(2-bromo-5-fluorophenyl)methyl]piperazin-1-yl]pyrimidine (CID 53318896) is 5-benzyl-2-[4-[(2-bromo-5-fluorophenyl)methyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 5-benzyl-2-[4-[(2-bromo-5-fluorophenyl)methyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 5-benzyl-2-[4-[(2-bromo-5-fluorophenyl)methyl]piperazin-1-yl]pyrimidine is Fc1ccc(Br)c(CN2CCN(c3ncc(Cc4ccccc4)cn3)CC2)c1.
What is the InChIKey of 5-benzyl-2-[4-[(2-bromo-5-fluorophenyl)methyl]piperazin-1-yl]pyrimidine?
The InChIKey is YNNZJYMNOVSTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrFN4/c23-21-7-6-20(24)13-19(21)16-27-8-10-28(11-9-27)22-25-14-18(15-26-22)12-17-4-2-1-3-5-17/h1-7,13-15H,8-12,16H2.
What are the key properties of 5-benzyl-2-[4-[(2-bromo-5-fluorophenyl)methyl]piperazin-1-yl]pyrimidine?
5-benzyl-2-[4-[(2-bromo-5-fluorophenyl)methyl]piperazin-1-yl]pyrimidine has a molecular weight of 441.35 g/mol, XLogP of 4.29, 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-bromo-5-fluorophenyl)methyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 53318896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).