6-(2-chloro-6-fluorophenyl)-4-N-(4-methylphenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine

C24H20ClFN6 — CID 58065241

IUPAC6-(2-chloro-6-fluorophenyl)-4-N-(4-methylphenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(/C=N/Nc2nc(Nc3ccc(C)cc3)nc(-c3c(F)cccc3Cl)n2)cc1
InChIInChI=1S/C24H20ClFN6/c1-15-6-10-17(11-7-15)14-27-32-24-30-22(21-19(25)4-3-5-20(21)26)29-23(31-24)28-18-12-8-16(2)9-13-18/h3-14H,1-2H3,(H2,28,29,30,31,32)/b27-14+
InChIKeyLNZSDOIUIUFKRV-MZJWZYIUSA-N
MW446.92 g/mol
LogP6.14
Rot. Bonds6

About 6-(2-chloro-6-fluorophenyl)-4-N-(4-methylphenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine

6-(2-chloro-6-fluorophenyl)-4-N-(4-methylphenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine (PubChem CID 58065241) has the molecular formula C24H20ClFN6 and a molecular weight of 446.92 g/mol. Its IUPAC name is 6-(2-chloro-6-fluorophenyl)-4-N-(4-methylphenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(2-chloro-6-fluorophenyl)-4-N-(4-methylphenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
PubChem CID58065241
Molecular FormulaC24H20ClFN6
Molecular Weight446.92 g/mol
Exact Mass446.14
IUPAC Name6-(2-chloro-6-fluorophenyl)-4-N-(4-methylphenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(/C=N/Nc2nc(Nc3ccc(C)cc3)nc(-c3c(F)cccc3Cl)n2)cc1
InChIInChI=1S/C24H20ClFN6/c1-15-6-10-17(11-7-15)14-27-32-24-30-22(21-19(25)4-3-5-20(21)26)29-23(31-24)28-18-12-8-16(2)9-13-18/h3-14H,1-2H3,(H2,28,29,30,31,32)/b27-14+
InChIKeyLNZSDOIUIUFKRV-MZJWZYIUSA-N
XLogP6.14
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.92
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-6-fluorophenyl)-4-N-(4-methylphenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(2-chloro-6-fluorophenyl)-4-N-(4-methylphenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine (CID 58065241) is 6-(2-chloro-6-fluorophenyl)-4-N-(4-methylphenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(2-chloro-6-fluorophenyl)-4-N-(4-methylphenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(2-chloro-6-fluorophenyl)-4-N-(4-methylphenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine is Cc1ccc(/C=N/Nc2nc(Nc3ccc(C)cc3)nc(-c3c(F)cccc3Cl)n2)cc1.
What is the InChIKey of 6-(2-chloro-6-fluorophenyl)-4-N-(4-methylphenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine?
The InChIKey is LNZSDOIUIUFKRV-MZJWZYIUSA-N. The full InChI is InChI=1S/C24H20ClFN6/c1-15-6-10-17(11-7-15)14-27-32-24-30-22(21-19(25)4-3-5-20(21)26)29-23(31-24)28-18-12-8-16(2)9-13-18/h3-14H,1-2H3,(H2,28,29,30,31,32)/b27-14+.
What are the key properties of 6-(2-chloro-6-fluorophenyl)-4-N-(4-methylphenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine?
6-(2-chloro-6-fluorophenyl)-4-N-(4-methylphenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine has a molecular weight of 446.92 g/mol, XLogP of 6.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-6-fluorophenyl)-4-N-(4-methylphenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 58065241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).