2-(2-chlorophenyl)-1-[3-(3,4-dichlorophenoxy)propyl]-2H-1,3,5-triazine-4,6-diamine

C18H18Cl3N5O — CID 50939497

IUPAC2-(2-chlorophenyl)-1-[3-(3,4-dichlorophenoxy)propyl]-2H-1,3,5-triazine-4,6-diamine
SMILESNC1=NC(c2ccccc2Cl)N(CCCOc2ccc(Cl)c(Cl)c2)C(N)=N1
InChIInChI=1S/C18H18Cl3N5O/c19-13-5-2-1-4-12(13)16-24-17(22)25-18(23)26(16)8-3-9-27-11-6-7-14(20)15(21)10-11/h1-2,4-7,10,16H,3,8-9H2,(H4,22,23,24,25)
InChIKeyPSZFIYQSXFDECG-UHFFFAOYSA-N
MW426.74 g/mol
LogP4.06
Rot. Bonds6

About 2-(2-chlorophenyl)-1-[3-(3,4-dichlorophenoxy)propyl]-2H-1,3,5-triazine-4,6-diamine

2-(2-chlorophenyl)-1-[3-(3,4-dichlorophenoxy)propyl]-2H-1,3,5-triazine-4,6-diamine (PubChem CID 50939497) has the molecular formula C18H18Cl3N5O and a molecular weight of 426.74 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-1-[3-(3,4-dichlorophenoxy)propyl]-2H-1,3,5-triazine-4,6-diamine.

Molecular Properties

Compound Name2-(2-chlorophenyl)-1-[3-(3,4-dichlorophenoxy)propyl]-2H-1,3,5-triazine-4,6-diamine
PubChem CID50939497
Molecular FormulaC18H18Cl3N5O
Molecular Weight426.74 g/mol
Exact Mass425.06
IUPAC Name2-(2-chlorophenyl)-1-[3-(3,4-dichlorophenoxy)propyl]-2H-1,3,5-triazine-4,6-diamine
SMILESNC1=NC(c2ccccc2Cl)N(CCCOc2ccc(Cl)c(Cl)c2)C(N)=N1
InChIInChI=1S/C18H18Cl3N5O/c19-13-5-2-1-4-12(13)16-24-17(22)25-18(23)26(16)8-3-9-27-11-6-7-14(20)15(21)10-11/h1-2,4-7,10,16H,3,8-9H2,(H4,22,23,24,25)
InChIKeyPSZFIYQSXFDECG-UHFFFAOYSA-N
XLogP4.06
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.74
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-1-[3-(3,4-dichlorophenoxy)propyl]-2H-1,3,5-triazine-4,6-diamine?
The IUPAC name of 2-(2-chlorophenyl)-1-[3-(3,4-dichlorophenoxy)propyl]-2H-1,3,5-triazine-4,6-diamine (CID 50939497) is 2-(2-chlorophenyl)-1-[3-(3,4-dichlorophenoxy)propyl]-2H-1,3,5-triazine-4,6-diamine.
What is the SMILES notation for 2-(2-chlorophenyl)-1-[3-(3,4-dichlorophenoxy)propyl]-2H-1,3,5-triazine-4,6-diamine?
The canonical SMILES for 2-(2-chlorophenyl)-1-[3-(3,4-dichlorophenoxy)propyl]-2H-1,3,5-triazine-4,6-diamine is NC1=NC(c2ccccc2Cl)N(CCCOc2ccc(Cl)c(Cl)c2)C(N)=N1.
What is the InChIKey of 2-(2-chlorophenyl)-1-[3-(3,4-dichlorophenoxy)propyl]-2H-1,3,5-triazine-4,6-diamine?
The InChIKey is PSZFIYQSXFDECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl3N5O/c19-13-5-2-1-4-12(13)16-24-17(22)25-18(23)26(16)8-3-9-27-11-6-7-14(20)15(21)10-11/h1-2,4-7,10,16H,3,8-9H2,(H4,22,23,24,25).
What are the key properties of 2-(2-chlorophenyl)-1-[3-(3,4-dichlorophenoxy)propyl]-2H-1,3,5-triazine-4,6-diamine?
2-(2-chlorophenyl)-1-[3-(3,4-dichlorophenoxy)propyl]-2H-1,3,5-triazine-4,6-diamine has a molecular weight of 426.74 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-1-[3-(3,4-dichlorophenoxy)propyl]-2H-1,3,5-triazine-4,6-diamine is sourced from PubChem (CID 50939497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).