2,4,6-tris(4-benzylpiperazin-1-yl)-1,3,5-triazine

C36H45N9 — CID 3393793

IUPAC2,4,6-tris(4-benzylpiperazin-1-yl)-1,3,5-triazine
SMILESc1ccc(CN2CCN(c3nc(N4CCN(Cc5ccccc5)CC4)nc(N4CCN(Cc5ccccc5)CC4)n3)CC2)cc1
InChIInChI=1S/C36H45N9/c1-4-10-31(11-5-1)28-40-16-22-43(23-17-40)34-37-35(44-24-18-41(19-25-44)29-32-12-6-2-7-13-32)39-36(38-34)45-26-20-42(21-27-45)30-33-14-8-3-9-15-33/h1-15H,16-30H2
InChIKeyDQJWJYQCLPOYNC-UHFFFAOYSA-N
MW603.82 g/mol
LogP3.84
Rot. Bonds9

About 2,4,6-tris(4-benzylpiperazin-1-yl)-1,3,5-triazine

2,4,6-tris(4-benzylpiperazin-1-yl)-1,3,5-triazine (PubChem CID 3393793) has the molecular formula C36H45N9 and a molecular weight of 603.82 g/mol. Its IUPAC name is 2,4,6-tris(4-benzylpiperazin-1-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris(4-benzylpiperazin-1-yl)-1,3,5-triazine
PubChem CID3393793
Molecular FormulaC36H45N9
Molecular Weight603.82 g/mol
Exact Mass603.38
IUPAC Name2,4,6-tris(4-benzylpiperazin-1-yl)-1,3,5-triazine
SMILESc1ccc(CN2CCN(c3nc(N4CCN(Cc5ccccc5)CC4)nc(N4CCN(Cc5ccccc5)CC4)n3)CC2)cc1
InChIInChI=1S/C36H45N9/c1-4-10-31(11-5-1)28-40-16-22-43(23-17-40)34-37-35(44-24-18-41(19-25-44)29-32-12-6-2-7-13-32)39-36(38-34)45-26-20-42(21-27-45)30-33-14-8-3-9-15-33/h1-15H,16-30H2
InChIKeyDQJWJYQCLPOYNC-UHFFFAOYSA-N
XLogP3.84
TPSA58.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.82
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-(4-benzylpiperazin-1-yl)-4,6-dichloro-1,3,5-triazine
CID 60726999
4-[4-(4-benzylpiperazin-1-yl)-6-chloro-1,3,5-triazin-2-yl]morpholine
CID 10619455
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
2-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-4-amine
CID 86161525
4-(4-benzylpiperazin-1-yl)-6-(trifluoromethyl)-1,3,5-triazin-2-amine
CID 112746482
1-[2-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-4-yl]azepane
CID 112922137
dichlorocopper;1,4,7-tribenzyl-1,4,7-triazonane
CID 11307142
4-(4-benzylpiperazin-1-yl)-6-chloro-N-cyclopropyl-1,3,5-triazin-2-amine
CID 71598389
2-(4-benzylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine
CID 46838882
4-[4-(4-benzylpiperazin-1-yl)pyrimidin-2-yl]morpholine
CID 112886571
2-(4-benzylpiperazin-1-yl)-6-methyl-N-propylpyrimidin-4-amine
CID 112906857
3-(4-benzylpiperazin-1-yl)-5-(4-methylpiperazin-1-yl)-1,2,4-triazine
CID 112945803

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(4-benzylpiperazin-1-yl)-1,3,5-triazine?
The IUPAC name of 2,4,6-tris(4-benzylpiperazin-1-yl)-1,3,5-triazine (CID 3393793) is 2,4,6-tris(4-benzylpiperazin-1-yl)-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris(4-benzylpiperazin-1-yl)-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris(4-benzylpiperazin-1-yl)-1,3,5-triazine is c1ccc(CN2CCN(c3nc(N4CCN(Cc5ccccc5)CC4)nc(N4CCN(Cc5ccccc5)CC4)n3)CC2)cc1.
What is the InChIKey of 2,4,6-tris(4-benzylpiperazin-1-yl)-1,3,5-triazine?
The InChIKey is DQJWJYQCLPOYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N9/c1-4-10-31(11-5-1)28-40-16-22-43(23-17-40)34-37-35(44-24-18-41(19-25-44)29-32-12-6-2-7-13-32)39-36(38-34)45-26-20-42(21-27-45)30-33-14-8-3-9-15-33/h1-15H,16-30H2.
What are the key properties of 2,4,6-tris(4-benzylpiperazin-1-yl)-1,3,5-triazine?
2,4,6-tris(4-benzylpiperazin-1-yl)-1,3,5-triazine has a molecular weight of 603.82 g/mol, XLogP of 3.84, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(4-benzylpiperazin-1-yl)-1,3,5-triazine is sourced from PubChem (CID 3393793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).