2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]pyrimidine

C13H16BrN4S+ — CID 6937329

IUPAC2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]pyrimidine
SMILESBrc1ccc(C[NH+]2CCN(c3ncccn3)CC2)s1
InChIInChI=1S/C13H15BrN4S/c14-12-3-2-11(19-12)10-17-6-8-18(9-7-17)13-15-4-1-5-16-13/h1-5H,6-10H2/p+1
InChIKeyJNJVQOAEMFYDPW-UHFFFAOYSA-O
MW340.27 g/mol
LogP1.21
Rot. Bonds3

About 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]pyrimidine

2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]pyrimidine (PubChem CID 6937329) has the molecular formula C13H16BrN4S+ and a molecular weight of 340.27 g/mol. Its IUPAC name is 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]pyrimidine
PubChem CID6937329
Molecular FormulaC13H16BrN4S+
Molecular Weight340.27 g/mol
Exact Mass339.03
IUPAC Name2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]pyrimidine
SMILESBrc1ccc(C[NH+]2CCN(c3ncccn3)CC2)s1
InChIInChI=1S/C13H15BrN4S/c14-12-3-2-11(19-12)10-17-6-8-18(9-7-17)13-15-4-1-5-16-13/h1-5H,6-10H2/p+1
InChIKeyJNJVQOAEMFYDPW-UHFFFAOYSA-O
XLogP1.21
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-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

1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]ethanone
CID 6935482
2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenol
CID 7445351
2-[4-[(3-methylthiophen-2-yl)methyl]piperazin-4-ium-1-yl]pyrimidine
CID 6936919
1-[(5-bromothiophen-2-yl)methyl]-4-ethylpiperazine-1,4-diium
CID 6939403
(5-bromothiophen-2-yl)methyl-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium
CID 8971670
N'-[(5-bromothiophen-2-yl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205716
[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-(2,4-difluorophenyl)methanone
CID 8624052
trifluoro-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]boranuide
CID 169034757
N'-[2-(5-bromothiophen-2-yl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206441
2-[[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
CID 8617987
3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]benzonitrile
CID 8542683
[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-ylidene]methanediamine
CID 8007592

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]pyrimidine?
The IUPAC name of 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]pyrimidine (CID 6937329) is 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]pyrimidine is Brc1ccc(C[NH+]2CCN(c3ncccn3)CC2)s1.
What is the InChIKey of 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]pyrimidine?
The InChIKey is JNJVQOAEMFYDPW-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H15BrN4S/c14-12-3-2-11(19-12)10-17-6-8-18(9-7-17)13-15-4-1-5-16-13/h1-5H,6-10H2/p+1.
What are the key properties of 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]pyrimidine?
2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]pyrimidine has a molecular weight of 340.27 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]pyrimidine is sourced from PubChem (CID 6937329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).