6,6-dimethyl-1-[3-[(2,4,5-trichlorophenoxy)methyl]phenyl]-1,3,5-triazine-2,4-diamine

C18H18Cl3N5O — CID 10113287

IUPAC6,6-dimethyl-1-[3-[(2,4,5-trichlorophenoxy)methyl]phenyl]-1,3,5-triazine-2,4-diamine
SMILESCC1(C)N=C(N)N=C(N)N1c1cccc(COc2cc(Cl)c(Cl)cc2Cl)c1
InChIInChI=1S/C18H18Cl3N5O/c1-18(2)25-16(22)24-17(23)26(18)11-5-3-4-10(6-11)9-27-15-8-13(20)12(19)7-14(15)21/h3-8H,9H2,1-2H3,(H4,22,23,24,25)
InChIKeyHLRBNCZMXWRQDR-UHFFFAOYSA-N
MW426.74 g/mol
LogP4.41
Rot. Bonds4

About 6,6-dimethyl-1-[3-[(2,4,5-trichlorophenoxy)methyl]phenyl]-1,3,5-triazine-2,4-diamine

6,6-dimethyl-1-[3-[(2,4,5-trichlorophenoxy)methyl]phenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 10113287) has the molecular formula C18H18Cl3N5O and a molecular weight of 426.74 g/mol. Its IUPAC name is 6,6-dimethyl-1-[3-[(2,4,5-trichlorophenoxy)methyl]phenyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6,6-dimethyl-1-[3-[(2,4,5-trichlorophenoxy)methyl]phenyl]-1,3,5-triazine-2,4-diamine
PubChem CID10113287
Molecular FormulaC18H18Cl3N5O
Molecular Weight426.74 g/mol
Exact Mass425.06
IUPAC Name6,6-dimethyl-1-[3-[(2,4,5-trichlorophenoxy)methyl]phenyl]-1,3,5-triazine-2,4-diamine
SMILESCC1(C)N=C(N)N=C(N)N1c1cccc(COc2cc(Cl)c(Cl)cc2Cl)c1
InChIInChI=1S/C18H18Cl3N5O/c1-18(2)25-16(22)24-17(23)26(18)11-5-3-4-10(6-11)9-27-15-8-13(20)12(19)7-14(15)21/h3-8H,9H2,1-2H3,(H4,22,23,24,25)
InChIKeyHLRBNCZMXWRQDR-UHFFFAOYSA-N
XLogP4.41
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.74
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-1-[3-[(2,4,5-trichlorophenoxy)methyl]phenyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6,6-dimethyl-1-[3-[(2,4,5-trichlorophenoxy)methyl]phenyl]-1,3,5-triazine-2,4-diamine (CID 10113287) is 6,6-dimethyl-1-[3-[(2,4,5-trichlorophenoxy)methyl]phenyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6,6-dimethyl-1-[3-[(2,4,5-trichlorophenoxy)methyl]phenyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6,6-dimethyl-1-[3-[(2,4,5-trichlorophenoxy)methyl]phenyl]-1,3,5-triazine-2,4-diamine is CC1(C)N=C(N)N=C(N)N1c1cccc(COc2cc(Cl)c(Cl)cc2Cl)c1.
What is the InChIKey of 6,6-dimethyl-1-[3-[(2,4,5-trichlorophenoxy)methyl]phenyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is HLRBNCZMXWRQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl3N5O/c1-18(2)25-16(22)24-17(23)26(18)11-5-3-4-10(6-11)9-27-15-8-13(20)12(19)7-14(15)21/h3-8H,9H2,1-2H3,(H4,22,23,24,25).
What are the key properties of 6,6-dimethyl-1-[3-[(2,4,5-trichlorophenoxy)methyl]phenyl]-1,3,5-triazine-2,4-diamine?
6,6-dimethyl-1-[3-[(2,4,5-trichlorophenoxy)methyl]phenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 426.74 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-1-[3-[(2,4,5-trichlorophenoxy)methyl]phenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 10113287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).