2-N-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-6-N-methyl-4-N-phenyl-1,3,5-triazine-2,4,6-triamine

C24H21ClFN7O — CID 46495426

IUPAC2-N-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-6-N-methyl-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
SMILESCNc1nc(N/N=C/c2ccc(OCc3c(F)cccc3Cl)cc2)nc(Nc2ccccc2)n1
InChIInChI=1S/C24H21ClFN7O/c1-27-22-30-23(29-17-6-3-2-4-7-17)32-24(31-22)33-28-14-16-10-12-18(13-11-16)34-15-19-20(25)8-5-9-21(19)26/h2-14H,15H2,1H3,(H3,27,29,30,31,32,33)/b28-14+
InChIKeyCGSPZBIPGBQUMY-CCVNUDIWSA-N
MW477.93 g/mol
LogP5.47
Rot. Bonds9

About 2-N-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-6-N-methyl-4-N-phenyl-1,3,5-triazine-2,4,6-triamine

2-N-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-6-N-methyl-4-N-phenyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 46495426) has the molecular formula C24H21ClFN7O and a molecular weight of 477.93 g/mol. Its IUPAC name is 2-N-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-6-N-methyl-4-N-phenyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-6-N-methyl-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
PubChem CID46495426
Molecular FormulaC24H21ClFN7O
Molecular Weight477.93 g/mol
Exact Mass477.15
IUPAC Name2-N-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-6-N-methyl-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
SMILESCNc1nc(N/N=C/c2ccc(OCc3c(F)cccc3Cl)cc2)nc(Nc2ccccc2)n1
InChIInChI=1S/C24H21ClFN7O/c1-27-22-30-23(29-17-6-3-2-4-7-17)32-24(31-22)33-28-14-16-10-12-18(13-11-16)34-15-19-20(25)8-5-9-21(19)26/h2-14H,15H2,1H3,(H3,27,29,30,31,32,33)/b28-14+
InChIKeyCGSPZBIPGBQUMY-CCVNUDIWSA-N
XLogP5.47
TPSA96.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.93
LogP ≤ 55.47
H-Bond Donors ≤ 53
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 2-N-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-6-N-methyl-4-N-phenyl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-6-N-methyl-4-N-phenyl-1,3,5-triazine-2,4,6-triamine (CID 46495426) is 2-N-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-6-N-methyl-4-N-phenyl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-6-N-methyl-4-N-phenyl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-6-N-methyl-4-N-phenyl-1,3,5-triazine-2,4,6-triamine is CNc1nc(N/N=C/c2ccc(OCc3c(F)cccc3Cl)cc2)nc(Nc2ccccc2)n1.
What is the InChIKey of 2-N-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-6-N-methyl-4-N-phenyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is CGSPZBIPGBQUMY-CCVNUDIWSA-N. The full InChI is InChI=1S/C24H21ClFN7O/c1-27-22-30-23(29-17-6-3-2-4-7-17)32-24(31-22)33-28-14-16-10-12-18(13-11-16)34-15-19-20(25)8-5-9-21(19)26/h2-14H,15H2,1H3,(H3,27,29,30,31,32,33)/b28-14+.
What are the key properties of 2-N-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-6-N-methyl-4-N-phenyl-1,3,5-triazine-2,4,6-triamine?
2-N-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-6-N-methyl-4-N-phenyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 477.93 g/mol, XLogP of 5.47, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-6-N-methyl-4-N-phenyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 46495426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).