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

C23H17ClF2N6 — CID 58065235

IUPAC4-N-(4-chlorophenyl)-6-(2,6-difluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(/C=N/Nc2nc(Nc3ccc(Cl)cc3)nc(-c3c(F)cccc3F)n2)cc1
InChIInChI=1S/C23H17ClF2N6/c1-14-5-7-15(8-6-14)13-27-32-23-30-21(20-18(25)3-2-4-19(20)26)29-22(31-23)28-17-11-9-16(24)10-12-17/h2-13H,1H3,(H2,28,29,30,31,32)/b27-13+
InChIKeyHJBMUEIFCTXCGR-UVHMKAGCSA-N
MW450.88 g/mol
LogP5.97
Rot. Bonds6

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

4-N-(4-chlorophenyl)-6-(2,6-difluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine (PubChem CID 58065235) has the molecular formula C23H17ClF2N6 and a molecular weight of 450.88 g/mol. Its IUPAC name is 4-N-(4-chlorophenyl)-6-(2,6-difluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-chlorophenyl)-6-(2,6-difluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
PubChem CID58065235
Molecular FormulaC23H17ClF2N6
Molecular Weight450.88 g/mol
Exact Mass450.12
IUPAC Name4-N-(4-chlorophenyl)-6-(2,6-difluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(/C=N/Nc2nc(Nc3ccc(Cl)cc3)nc(-c3c(F)cccc3F)n2)cc1
InChIInChI=1S/C23H17ClF2N6/c1-14-5-7-15(8-6-14)13-27-32-23-30-21(20-18(25)3-2-4-19(20)26)29-22(31-23)28-17-11-9-16(24)10-12-17/h2-13H,1H3,(H2,28,29,30,31,32)/b27-13+
InChIKeyHJBMUEIFCTXCGR-UVHMKAGCSA-N
XLogP5.97
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.88
LogP ≤ 55.97
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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Related Compounds

4-N-(4-chlorophenyl)-6-(4-methylphenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
CID 58065296
6-(2-chloro-6-fluorophenyl)-4-N-(6-chloro-3-pyridinyl)-2-N-[(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
CID 76683156
6-(2-chloro-6-fluorophenyl)-4-N-(2-chlorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
CID 58065270
6-(2-chloro-6-fluorophenyl)-4-N-(4-chlorophenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
CID 58065269
4-N-(4-chlorophenyl)-6-(2-fluorophenyl)-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
CID 66679167
6-(2-chloro-6-fluorophenyl)-4-N-(3,4-dichlorophenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
CID 88580134
6-(2-chloro-6-fluorophenyl)-4-N-(6-chloro-3-pyridinyl)-2-N-[(3-fluoro-4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
CID 76683150
6-(2-chloro-6-fluorophenyl)-4-N-(6-chloro-3-pyridinyl)-2-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
CID 87103961
4-N-(4-chlorophenyl)-6-(4-methoxyphenyl)-2-N-[(Z)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
CID 87103844
2-N-(4-chlorophenyl)-4-N-[(E)-(4-methylphenyl)methylideneamino]-6-phenylpyrimidine-2,4-diamine
CID 58065252
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
6-(2-chloro-6-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-4-N-(oxolan-3-ylmethyl)-1,3,5-triazine-2,4-diamine
CID 58065250

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chlorophenyl)-6-(2,6-difluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-(4-chlorophenyl)-6-(2,6-difluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine (CID 58065235) is 4-N-(4-chlorophenyl)-6-(2,6-difluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-(4-chlorophenyl)-6-(2,6-difluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-(4-chlorophenyl)-6-(2,6-difluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine is Cc1ccc(/C=N/Nc2nc(Nc3ccc(Cl)cc3)nc(-c3c(F)cccc3F)n2)cc1.
What is the InChIKey of 4-N-(4-chlorophenyl)-6-(2,6-difluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine?
The InChIKey is HJBMUEIFCTXCGR-UVHMKAGCSA-N. The full InChI is InChI=1S/C23H17ClF2N6/c1-14-5-7-15(8-6-14)13-27-32-23-30-21(20-18(25)3-2-4-19(20)26)29-22(31-23)28-17-11-9-16(24)10-12-17/h2-13H,1H3,(H2,28,29,30,31,32)/b27-13+.
What are the key properties of 4-N-(4-chlorophenyl)-6-(2,6-difluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine?
4-N-(4-chlorophenyl)-6-(2,6-difluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine has a molecular weight of 450.88 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-chlorophenyl)-6-(2,6-difluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 58065235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).