1-[3-chloro-4-(4-chlorophenoxy)phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride

C17H18Cl3N5O — CID 2832015

IUPAC1-[3-chloro-4-(4-chlorophenoxy)phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride
SMILESCC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1.Cl
InChIInChI=1S/C17H17Cl2N5O.ClH/c1-17(2)23-15(20)22-16(21)24(17)11-5-8-14(13(19)9-11)25-12-6-3-10(18)4-7-12;/h3-9H,1-2H3,(H4,20,21,22,23);1H
InChIKeyGYYTVWBJMNYRON-UHFFFAOYSA-N
MW414.72 g/mol
LogP4.39
Rot. Bonds3

About 1-[3-chloro-4-(4-chlorophenoxy)phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride

1-[3-chloro-4-(4-chlorophenoxy)phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride (PubChem CID 2832015) has the molecular formula C17H18Cl3N5O and a molecular weight of 414.72 g/mol. Its IUPAC name is 1-[3-chloro-4-(4-chlorophenoxy)phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name1-[3-chloro-4-(4-chlorophenoxy)phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride
PubChem CID2832015
Molecular FormulaC17H18Cl3N5O
Molecular Weight414.72 g/mol
Exact Mass413.06
IUPAC Name1-[3-chloro-4-(4-chlorophenoxy)phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride
SMILESCC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1.Cl
InChIInChI=1S/C17H17Cl2N5O.ClH/c1-17(2)23-15(20)22-16(21)24(17)11-5-8-14(13(19)9-11)25-12-6-3-10(18)4-7-12;/h3-9H,1-2H3,(H4,20,21,22,23);1H
InChIKeyGYYTVWBJMNYRON-UHFFFAOYSA-N
XLogP4.39
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.72
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(4-chlorophenoxy)phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride?
The IUPAC name of 1-[3-chloro-4-(4-chlorophenoxy)phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride (CID 2832015) is 1-[3-chloro-4-(4-chlorophenoxy)phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride.
What is the SMILES notation for 1-[3-chloro-4-(4-chlorophenoxy)phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride?
The canonical SMILES for 1-[3-chloro-4-(4-chlorophenoxy)phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride is CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1.Cl.
What is the InChIKey of 1-[3-chloro-4-(4-chlorophenoxy)phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride?
The InChIKey is GYYTVWBJMNYRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N5O.ClH/c1-17(2)23-15(20)22-16(21)24(17)11-5-8-14(13(19)9-11)25-12-6-3-10(18)4-7-12;/h3-9H,1-2H3,(H4,20,21,22,23);1H.
What are the key properties of 1-[3-chloro-4-(4-chlorophenoxy)phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride?
1-[3-chloro-4-(4-chlorophenoxy)phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride has a molecular weight of 414.72 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(4-chlorophenoxy)phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride is sourced from PubChem (CID 2832015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).