2-[4-[4-(bromomethyl)-2-chlorophenyl]piperazin-1-yl]pyrimidine

C15H16BrClN4 — CID 107079286

IUPAC2-[4-[4-(bromomethyl)-2-chlorophenyl]piperazin-1-yl]pyrimidine
SMILESClc1cc(CBr)ccc1N1CCN(c2ncccn2)CC1
InChIInChI=1S/C15H16BrClN4/c16-11-12-2-3-14(13(17)10-12)20-6-8-21(9-7-20)15-18-4-1-5-19-15/h1-5,10H,6-9,11H2
InChIKeyTXWKPVQJOPIEEP-UHFFFAOYSA-N
MW367.68 g/mol
LogP3.35
Rot. Bonds3

About 2-[4-[4-(bromomethyl)-2-chlorophenyl]piperazin-1-yl]pyrimidine

2-[4-[4-(bromomethyl)-2-chlorophenyl]piperazin-1-yl]pyrimidine (PubChem CID 107079286) has the molecular formula C15H16BrClN4 and a molecular weight of 367.68 g/mol. Its IUPAC name is 2-[4-[4-(bromomethyl)-2-chlorophenyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[4-(bromomethyl)-2-chlorophenyl]piperazin-1-yl]pyrimidine
PubChem CID107079286
Molecular FormulaC15H16BrClN4
Molecular Weight367.68 g/mol
Exact Mass366.02
IUPAC Name2-[4-[4-(bromomethyl)-2-chlorophenyl]piperazin-1-yl]pyrimidine
SMILESClc1cc(CBr)ccc1N1CCN(c2ncccn2)CC1
InChIInChI=1S/C15H16BrClN4/c16-11-12-2-3-14(13(17)10-12)20-6-8-21(9-7-20)15-18-4-1-5-19-15/h1-5,10H,6-9,11H2
InChIKeyTXWKPVQJOPIEEP-UHFFFAOYSA-N
XLogP3.35
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.68
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-(bromomethyl)-3-chlorophenyl]piperazin-1-yl]pyrimidine
CID 107079284
2-[4-[3-chloro-5-(chloromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine
CID 61255318
1-[4-(bromomethyl)-2-chlorophenyl]-3-methoxyazetidine
CID 130547789
2-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]pyrimidine
CID 2738375
4-(bromomethyl)-1,2-dichlorobenzene;zinc
CID 67230004
4-[4-(bromomethyl)-2-chlorophenyl]morpholine-2-carbonitrile
CID 107084476
2-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidine
CID 47439803
[4-bromo-2-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methanamine
CID 43364922
2-(4-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 5163593
[3-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]methanamine
CID 63089006
2-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine
CID 3756796
ethane;2-(4-methylpiperazin-1-yl)pyrimidine
CID 143004762

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(bromomethyl)-2-chlorophenyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[4-(bromomethyl)-2-chlorophenyl]piperazin-1-yl]pyrimidine (CID 107079286) is 2-[4-[4-(bromomethyl)-2-chlorophenyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[4-(bromomethyl)-2-chlorophenyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[4-(bromomethyl)-2-chlorophenyl]piperazin-1-yl]pyrimidine is Clc1cc(CBr)ccc1N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[4-[4-(bromomethyl)-2-chlorophenyl]piperazin-1-yl]pyrimidine?
The InChIKey is TXWKPVQJOPIEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClN4/c16-11-12-2-3-14(13(17)10-12)20-6-8-21(9-7-20)15-18-4-1-5-19-15/h1-5,10H,6-9,11H2.
What are the key properties of 2-[4-[4-(bromomethyl)-2-chlorophenyl]piperazin-1-yl]pyrimidine?
2-[4-[4-(bromomethyl)-2-chlorophenyl]piperazin-1-yl]pyrimidine has a molecular weight of 367.68 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(bromomethyl)-2-chlorophenyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 107079286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).