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

C12H15Cl4N5O2 — CID 44523150

IUPAC6,6-dimethyl-1-[(2,4,5-trichlorophenoxy)methoxy]-1,3,5-triazine-2,4-diamine;hydrochloride
SMILESCC1(C)N=C(N)N=C(N)N1OCOc1cc(Cl)c(Cl)cc1Cl.Cl
InChIInChI=1S/C12H14Cl3N5O2.ClH/c1-12(2)19-10(16)18-11(17)20(12)22-5-21-9-4-7(14)6(13)3-8(9)15;/h3-4H,5H2,1-2H3,(H4,16,17,18,19);1H
InChIKeyFNGUYTZXYCSFHY-UHFFFAOYSA-N
MW403.10 g/mol
LogP3.02
Rot. Bonds4

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

6,6-dimethyl-1-[(2,4,5-trichlorophenoxy)methoxy]-1,3,5-triazine-2,4-diamine;hydrochloride (PubChem CID 44523150) has the molecular formula C12H15Cl4N5O2 and a molecular weight of 403.10 g/mol. Its IUPAC name is 6,6-dimethyl-1-[(2,4,5-trichlorophenoxy)methoxy]-1,3,5-triazine-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name6,6-dimethyl-1-[(2,4,5-trichlorophenoxy)methoxy]-1,3,5-triazine-2,4-diamine;hydrochloride
PubChem CID44523150
Molecular FormulaC12H15Cl4N5O2
Molecular Weight403.10 g/mol
Exact Mass401.00
IUPAC Name6,6-dimethyl-1-[(2,4,5-trichlorophenoxy)methoxy]-1,3,5-triazine-2,4-diamine;hydrochloride
SMILESCC1(C)N=C(N)N=C(N)N1OCOc1cc(Cl)c(Cl)cc1Cl.Cl
InChIInChI=1S/C12H14Cl3N5O2.ClH/c1-12(2)19-10(16)18-11(17)20(12)22-5-21-9-4-7(14)6(13)3-8(9)15;/h3-4H,5H2,1-2H3,(H4,16,17,18,19);1H
InChIKeyFNGUYTZXYCSFHY-UHFFFAOYSA-N
XLogP3.02
TPSA98.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.10
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-1-[(2,4,5-trichlorophenoxy)methoxy]-1,3,5-triazine-2,4-diamine;hydrochloride?
The IUPAC name of 6,6-dimethyl-1-[(2,4,5-trichlorophenoxy)methoxy]-1,3,5-triazine-2,4-diamine;hydrochloride (CID 44523150) is 6,6-dimethyl-1-[(2,4,5-trichlorophenoxy)methoxy]-1,3,5-triazine-2,4-diamine;hydrochloride.
What is the SMILES notation for 6,6-dimethyl-1-[(2,4,5-trichlorophenoxy)methoxy]-1,3,5-triazine-2,4-diamine;hydrochloride?
The canonical SMILES for 6,6-dimethyl-1-[(2,4,5-trichlorophenoxy)methoxy]-1,3,5-triazine-2,4-diamine;hydrochloride is CC1(C)N=C(N)N=C(N)N1OCOc1cc(Cl)c(Cl)cc1Cl.Cl.
What is the InChIKey of 6,6-dimethyl-1-[(2,4,5-trichlorophenoxy)methoxy]-1,3,5-triazine-2,4-diamine;hydrochloride?
The InChIKey is FNGUYTZXYCSFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl3N5O2.ClH/c1-12(2)19-10(16)18-11(17)20(12)22-5-21-9-4-7(14)6(13)3-8(9)15;/h3-4H,5H2,1-2H3,(H4,16,17,18,19);1H.
What are the key properties of 6,6-dimethyl-1-[(2,4,5-trichlorophenoxy)methoxy]-1,3,5-triazine-2,4-diamine;hydrochloride?
6,6-dimethyl-1-[(2,4,5-trichlorophenoxy)methoxy]-1,3,5-triazine-2,4-diamine;hydrochloride has a molecular weight of 403.10 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-1-[(2,4,5-trichlorophenoxy)methoxy]-1,3,5-triazine-2,4-diamine;hydrochloride is sourced from PubChem (CID 44523150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).