2,4-bis(1-benzylpiperazin-2-yl)-6-chloropyrimidine

C26H31ClN6 — CID 54564214

IUPAC2,4-bis(1-benzylpiperazin-2-yl)-6-chloropyrimidine
SMILESClc1cc(C2CNCCN2Cc2ccccc2)nc(C2CNCCN2Cc2ccccc2)n1
InChIInChI=1S/C26H31ClN6/c27-25-15-22(23-16-28-11-13-32(23)18-20-7-3-1-4-8-20)30-26(31-25)24-17-29-12-14-33(24)19-21-9-5-2-6-10-21/h1-10,15,23-24,28-29H,11-14,16-19H2
InChIKeyZSRKPFPQJSJIAW-UHFFFAOYSA-N
MW463.03 g/mol
LogP3.42
Rot. Bonds6

About 2,4-bis(1-benzylpiperazin-2-yl)-6-chloropyrimidine

2,4-bis(1-benzylpiperazin-2-yl)-6-chloropyrimidine (PubChem CID 54564214) has the molecular formula C26H31ClN6 and a molecular weight of 463.03 g/mol. Its IUPAC name is 2,4-bis(1-benzylpiperazin-2-yl)-6-chloropyrimidine.

Molecular Properties

Compound Name2,4-bis(1-benzylpiperazin-2-yl)-6-chloropyrimidine
PubChem CID54564214
Molecular FormulaC26H31ClN6
Molecular Weight463.03 g/mol
Exact Mass462.23
IUPAC Name2,4-bis(1-benzylpiperazin-2-yl)-6-chloropyrimidine
SMILESClc1cc(C2CNCCN2Cc2ccccc2)nc(C2CNCCN2Cc2ccccc2)n1
InChIInChI=1S/C26H31ClN6/c27-25-15-22(23-16-28-11-13-32(23)18-20-7-3-1-4-8-20)30-26(31-25)24-17-29-12-14-33(24)19-21-9-5-2-6-10-21/h1-10,15,23-24,28-29H,11-14,16-19H2
InChIKeyZSRKPFPQJSJIAW-UHFFFAOYSA-N
XLogP3.42
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.03
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1-benzylpiperazin-2-yl)-6-chloropyrimidin-2-amine
CID 141185058
1-benzyl-2-(4-chlorophenyl)piperazine
CID 22074529
(2R)-1-benzyl-2-(4-methoxyphenyl)piperazine
CID 99906556
(2S)-1-benzyl-2-bromopiperazine
CID 150249323
2-(2-chlorophenyl)-1-(pyridin-4-ylmethyl)piperazine
CID 120768884
2-(3-chlorophenyl)-1-(pyridin-3-ylmethyl)piperazine
CID 120780257
1-benzyl-7-methyl-1,4-diazepane
CID 56828058
1-[(5-bromo-3-pyridinyl)methyl]-2-(2-chlorophenyl)piperazine;hydrochloride
CID 120768777
3-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]phenol;hydrochloride
CID 120780112
5-benzyl-3-[[2-(2-chlorophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride
CID 120757437
1-[(3-fluorophenyl)methyl]-2-pyridin-4-ylpiperazine
CID 120910880
1-[(3,5-dimethylphenyl)methyl]-2-pyridin-4-ylpiperazine
CID 120910126

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(1-benzylpiperazin-2-yl)-6-chloropyrimidine?
The IUPAC name of 2,4-bis(1-benzylpiperazin-2-yl)-6-chloropyrimidine (CID 54564214) is 2,4-bis(1-benzylpiperazin-2-yl)-6-chloropyrimidine.
What is the SMILES notation for 2,4-bis(1-benzylpiperazin-2-yl)-6-chloropyrimidine?
The canonical SMILES for 2,4-bis(1-benzylpiperazin-2-yl)-6-chloropyrimidine is Clc1cc(C2CNCCN2Cc2ccccc2)nc(C2CNCCN2Cc2ccccc2)n1.
What is the InChIKey of 2,4-bis(1-benzylpiperazin-2-yl)-6-chloropyrimidine?
The InChIKey is ZSRKPFPQJSJIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6/c27-25-15-22(23-16-28-11-13-32(23)18-20-7-3-1-4-8-20)30-26(31-25)24-17-29-12-14-33(24)19-21-9-5-2-6-10-21/h1-10,15,23-24,28-29H,11-14,16-19H2.
What are the key properties of 2,4-bis(1-benzylpiperazin-2-yl)-6-chloropyrimidine?
2,4-bis(1-benzylpiperazin-2-yl)-6-chloropyrimidine has a molecular weight of 463.03 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(1-benzylpiperazin-2-yl)-6-chloropyrimidine is sourced from PubChem (CID 54564214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).