6,6-dimethyl-1-[2-(2,4,5-trichlorophenoxy)ethoxy]-1,3,5-triazine-2,4-diamine;hydrobromide

C13H17BrCl3N5O2 — CID 162674674

IUPAC6,6-dimethyl-1-[2-(2,4,5-trichlorophenoxy)ethoxy]-1,3,5-triazine-2,4-diamine;hydrobromide
SMILESBr.CC1(C)N=C(N)N=C(N)N1OCCOc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H16Cl3N5O2.BrH/c1-13(2)20-11(17)19-12(18)21(13)23-4-3-22-10-6-8(15)7(14)5-9(10)16;/h5-6H,3-4H2,1-2H3,(H4,17,18,19,20);1H
InChIKeyUJNAZRPOMSKSPP-UHFFFAOYSA-N
MW461.58 g/mol
LogP3.22
Rot. Bonds5

About 6,6-dimethyl-1-[2-(2,4,5-trichlorophenoxy)ethoxy]-1,3,5-triazine-2,4-diamine;hydrobromide

6,6-dimethyl-1-[2-(2,4,5-trichlorophenoxy)ethoxy]-1,3,5-triazine-2,4-diamine;hydrobromide (PubChem CID 162674674) has the molecular formula C13H17BrCl3N5O2 and a molecular weight of 461.58 g/mol. Its IUPAC name is 6,6-dimethyl-1-[2-(2,4,5-trichlorophenoxy)ethoxy]-1,3,5-triazine-2,4-diamine;hydrobromide.

Molecular Properties

Compound Name6,6-dimethyl-1-[2-(2,4,5-trichlorophenoxy)ethoxy]-1,3,5-triazine-2,4-diamine;hydrobromide
PubChem CID162674674
Molecular FormulaC13H17BrCl3N5O2
Molecular Weight461.58 g/mol
Exact Mass458.96
IUPAC Name6,6-dimethyl-1-[2-(2,4,5-trichlorophenoxy)ethoxy]-1,3,5-triazine-2,4-diamine;hydrobromide
SMILESBr.CC1(C)N=C(N)N=C(N)N1OCCOc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H16Cl3N5O2.BrH/c1-13(2)20-11(17)19-12(18)21(13)23-4-3-22-10-6-8(15)7(14)5-9(10)16;/h5-6H,3-4H2,1-2H3,(H4,17,18,19,20);1H
InChIKeyUJNAZRPOMSKSPP-UHFFFAOYSA-N
XLogP3.22
TPSA98.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 6,6-dimethyl-1-[2-(2,4,5-trichlorophenoxy)ethoxy]-1,3,5-triazine-2,4-diamine;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-1-[2-(2,4,5-trichlorophenoxy)ethoxy]-1,3,5-triazine-2,4-diamine;hydrobromide?
The IUPAC name of 6,6-dimethyl-1-[2-(2,4,5-trichlorophenoxy)ethoxy]-1,3,5-triazine-2,4-diamine;hydrobromide (CID 162674674) is 6,6-dimethyl-1-[2-(2,4,5-trichlorophenoxy)ethoxy]-1,3,5-triazine-2,4-diamine;hydrobromide.
What is the SMILES notation for 6,6-dimethyl-1-[2-(2,4,5-trichlorophenoxy)ethoxy]-1,3,5-triazine-2,4-diamine;hydrobromide?
The canonical SMILES for 6,6-dimethyl-1-[2-(2,4,5-trichlorophenoxy)ethoxy]-1,3,5-triazine-2,4-diamine;hydrobromide is Br.CC1(C)N=C(N)N=C(N)N1OCCOc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 6,6-dimethyl-1-[2-(2,4,5-trichlorophenoxy)ethoxy]-1,3,5-triazine-2,4-diamine;hydrobromide?
The InChIKey is UJNAZRPOMSKSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl3N5O2.BrH/c1-13(2)20-11(17)19-12(18)21(13)23-4-3-22-10-6-8(15)7(14)5-9(10)16;/h5-6H,3-4H2,1-2H3,(H4,17,18,19,20);1H.
What are the key properties of 6,6-dimethyl-1-[2-(2,4,5-trichlorophenoxy)ethoxy]-1,3,5-triazine-2,4-diamine;hydrobromide?
6,6-dimethyl-1-[2-(2,4,5-trichlorophenoxy)ethoxy]-1,3,5-triazine-2,4-diamine;hydrobromide has a molecular weight of 461.58 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-1-[2-(2,4,5-trichlorophenoxy)ethoxy]-1,3,5-triazine-2,4-diamine;hydrobromide is sourced from PubChem (CID 162674674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).