2-N,4-N,6-N-tris(2,4,4,4-tetrachlorobutyl)-1,3,5-triazine-2,4,6-triamine

C15H18Cl12N6 — CID 21431084

IUPAC2-N,4-N,6-N-tris(2,4,4,4-tetrachlorobutyl)-1,3,5-triazine-2,4,6-triamine
SMILESClC(CNc1nc(NCC(Cl)CC(Cl)(Cl)Cl)nc(NCC(Cl)CC(Cl)(Cl)Cl)n1)CC(Cl)(Cl)Cl
InChIInChI=1S/C15H18Cl12N6/c16-7(1-13(19,20)21)4-28-10-31-11(29-5-8(17)2-14(22,23)24)33-12(32-10)30-6-9(18)3-15(25,26)27/h7-9H,1-6H2,(H3,28,29,30,31,32,33)
InChIKeyJJVOBQHPEOFITQ-UHFFFAOYSA-N
MW707.79 g/mol
LogP8.21
Rot. Bonds12

About 2-N,4-N,6-N-tris(2,4,4,4-tetrachlorobutyl)-1,3,5-triazine-2,4,6-triamine

2-N,4-N,6-N-tris(2,4,4,4-tetrachlorobutyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 21431084) has the molecular formula C15H18Cl12N6 and a molecular weight of 707.79 g/mol. Its IUPAC name is 2-N,4-N,6-N-tris(2,4,4,4-tetrachlorobutyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,4-N,6-N-tris(2,4,4,4-tetrachlorobutyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID21431084
Molecular FormulaC15H18Cl12N6
Molecular Weight707.79 g/mol
Exact Mass701.79
IUPAC Name2-N,4-N,6-N-tris(2,4,4,4-tetrachlorobutyl)-1,3,5-triazine-2,4,6-triamine
SMILESClC(CNc1nc(NCC(Cl)CC(Cl)(Cl)Cl)nc(NCC(Cl)CC(Cl)(Cl)Cl)n1)CC(Cl)(Cl)Cl
InChIInChI=1S/C15H18Cl12N6/c16-7(1-13(19,20)21)4-28-10-31-11(29-5-8(17)2-14(22,23)24)33-12(32-10)30-6-9(18)3-15(25,26)27/h7-9H,1-6H2,(H3,28,29,30,31,32,33)
InChIKeyJJVOBQHPEOFITQ-UHFFFAOYSA-N
XLogP8.21
TPSA74.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.79
LogP ≤ 58.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-N,4-N,6-N-tris(2,4,4,4-tetrachlorobutyl)-1,3,5-triazine-2,4,6-triamine with MolForge

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Related Compounds

N-(2-chloro-4,4-dimethylpentyl)-4,6-dimethylpyrimidin-2-amine
CID 107156052
1-[[4-[2-[[4-(2-hydroxypropylamino)-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]propan-2-ol
CID 110178285
5-bromo-N-(2-chloro-4,4-dimethylpentyl)-4-methoxypyrimidin-2-amine
CID 107156206
N-(2-chloro-4,4-dimethylpentyl)-4-propan-2-yloxypyrimidin-2-amine
CID 107156071
2-N,4-N,6-N-tris(2-aminopropyl)-1,3,5-triazine-2,4,6-triamine
CID 59765899
1-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-4,4-dimethylpentan-2-ol
CID 107159595
1-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]amino]-4,4-dimethylpentan-2-ol
CID 107159512
4,6-dimethyl-N-(2,3,3-trimethylbutyl)pyrimidin-2-amine
CID 78966867
2-chloro-N,4,4-trimethylpentan-1-amine
CID 107155762
6-hydrazinyl-4-N,4-N-dimethyl-2-N-(3-methyl-2-propan-2-ylbutyl)-1,3,5-triazine-2,4-diamine
CID 102909000
4-N-(2,3-dimethylbutyl)-2-N,2-N,6-N-triethyl-1,3,5-triazine-2,4,6-triamine
CID 80825421
6-chloro-4-N-(2-methylpropyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
CID 12539649

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N,6-N-tris(2,4,4,4-tetrachlorobutyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N,4-N,6-N-tris(2,4,4,4-tetrachlorobutyl)-1,3,5-triazine-2,4,6-triamine (CID 21431084) is 2-N,4-N,6-N-tris(2,4,4,4-tetrachlorobutyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N,4-N,6-N-tris(2,4,4,4-tetrachlorobutyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N,4-N,6-N-tris(2,4,4,4-tetrachlorobutyl)-1,3,5-triazine-2,4,6-triamine is ClC(CNc1nc(NCC(Cl)CC(Cl)(Cl)Cl)nc(NCC(Cl)CC(Cl)(Cl)Cl)n1)CC(Cl)(Cl)Cl.
What is the InChIKey of 2-N,4-N,6-N-tris(2,4,4,4-tetrachlorobutyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is JJVOBQHPEOFITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl12N6/c16-7(1-13(19,20)21)4-28-10-31-11(29-5-8(17)2-14(22,23)24)33-12(32-10)30-6-9(18)3-15(25,26)27/h7-9H,1-6H2,(H3,28,29,30,31,32,33).
What are the key properties of 2-N,4-N,6-N-tris(2,4,4,4-tetrachlorobutyl)-1,3,5-triazine-2,4,6-triamine?
2-N,4-N,6-N-tris(2,4,4,4-tetrachlorobutyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 707.79 g/mol, XLogP of 8.21, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N,6-N-tris(2,4,4,4-tetrachlorobutyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 21431084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).