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

C23H25ClFN7O — CID 58065266

IUPAC6-(2-chloro-6-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(/C=N/Nc2nc(NCCN3CCOCC3)nc(-c3c(F)cccc3Cl)n2)cc1
InChIInChI=1S/C23H25ClFN7O/c1-16-5-7-17(8-6-16)15-27-31-23-29-21(20-18(24)3-2-4-19(20)25)28-22(30-23)26-9-10-32-11-13-33-14-12-32/h2-8,15H,9-14H2,1H3,(H2,26,28,29,30,31)/b27-15+
InChIKeyHHLCMRUCYGPCAG-JFLMPSFJSA-N
MW469.95 g/mol
LogP3.83
Rot. Bonds8

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

6-(2-chloro-6-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 58065266) has the molecular formula C23H25ClFN7O and a molecular weight of 469.95 g/mol. Its IUPAC name is 6-(2-chloro-6-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(2-chloro-6-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine
PubChem CID58065266
Molecular FormulaC23H25ClFN7O
Molecular Weight469.95 g/mol
Exact Mass469.18
IUPAC Name6-(2-chloro-6-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(/C=N/Nc2nc(NCCN3CCOCC3)nc(-c3c(F)cccc3Cl)n2)cc1
InChIInChI=1S/C23H25ClFN7O/c1-16-5-7-17(8-6-16)15-27-31-23-29-21(20-18(24)3-2-4-19(20)25)28-22(30-23)26-9-10-32-11-13-33-14-12-32/h2-8,15H,9-14H2,1H3,(H2,26,28,29,30,31)/b27-15+
InChIKeyHHLCMRUCYGPCAG-JFLMPSFJSA-N
XLogP3.83
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.95
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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)-2-N-[(E)-(4-methylphenyl)methylideneamino]-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(2-chloro-6-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine (CID 58065266) is 6-(2-chloro-6-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(2-chloro-6-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(2-chloro-6-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine is Cc1ccc(/C=N/Nc2nc(NCCN3CCOCC3)nc(-c3c(F)cccc3Cl)n2)cc1.
What is the InChIKey of 6-(2-chloro-6-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is HHLCMRUCYGPCAG-JFLMPSFJSA-N. The full InChI is InChI=1S/C23H25ClFN7O/c1-16-5-7-17(8-6-16)15-27-31-23-29-21(20-18(24)3-2-4-19(20)25)28-22(30-23)26-9-10-32-11-13-33-14-12-32/h2-8,15H,9-14H2,1H3,(H2,26,28,29,30,31)/b27-15+.
What are the key properties of 6-(2-chloro-6-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine?
6-(2-chloro-6-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 469.95 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-6-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 58065266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).