2-[4-[2-(bromomethyl)-3-chlorophenyl]piperazin-1-yl]pyrimidine

C15H16BrClN4 — CID 107079284

IUPAC2-[4-[2-(bromomethyl)-3-chlorophenyl]piperazin-1-yl]pyrimidine
SMILESClc1cccc(N2CCN(c3ncccn3)CC2)c1CBr
InChIInChI=1S/C15H16BrClN4/c16-11-12-13(17)3-1-4-14(12)20-7-9-21(10-8-20)15-18-5-2-6-19-15/h1-6H,7-11H2
InChIKeyKHPHLSJQXLGCKP-UHFFFAOYSA-N
MW367.68 g/mol
LogP3.35
Rot. Bonds3

About 2-[4-[2-(bromomethyl)-3-chlorophenyl]piperazin-1-yl]pyrimidine

2-[4-[2-(bromomethyl)-3-chlorophenyl]piperazin-1-yl]pyrimidine (PubChem CID 107079284) has the molecular formula C15H16BrClN4 and a molecular weight of 367.68 g/mol. Its IUPAC name is 2-[4-[2-(bromomethyl)-3-chlorophenyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[2-(bromomethyl)-3-chlorophenyl]piperazin-1-yl]pyrimidine
PubChem CID107079284
Molecular FormulaC15H16BrClN4
Molecular Weight367.68 g/mol
Exact Mass366.02
IUPAC Name2-[4-[2-(bromomethyl)-3-chlorophenyl]piperazin-1-yl]pyrimidine
SMILESClc1cccc(N2CCN(c3ncccn3)CC2)c1CBr
InChIInChI=1S/C15H16BrClN4/c16-11-12-13(17)3-1-4-14(12)20-7-9-21(10-8-20)15-18-5-2-6-19-15/h1-6H,7-11H2
InChIKeyKHPHLSJQXLGCKP-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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(bromomethyl)-3-chlorophenyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[2-(bromomethyl)-3-chlorophenyl]piperazin-1-yl]pyrimidine (CID 107079284) is 2-[4-[2-(bromomethyl)-3-chlorophenyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[2-(bromomethyl)-3-chlorophenyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[2-(bromomethyl)-3-chlorophenyl]piperazin-1-yl]pyrimidine is Clc1cccc(N2CCN(c3ncccn3)CC2)c1CBr.
What is the InChIKey of 2-[4-[2-(bromomethyl)-3-chlorophenyl]piperazin-1-yl]pyrimidine?
The InChIKey is KHPHLSJQXLGCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClN4/c16-11-12-13(17)3-1-4-14(12)20-7-9-21(10-8-20)15-18-5-2-6-19-15/h1-6H,7-11H2.
What are the key properties of 2-[4-[2-(bromomethyl)-3-chlorophenyl]piperazin-1-yl]pyrimidine?
2-[4-[2-(bromomethyl)-3-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-[2-(bromomethyl)-3-chlorophenyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 107079284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).