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

C18H16ClFN6 — CID 58065300

IUPAC6-(2-chloro-6-fluorophenyl)-4-N-methyl-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
SMILESCNc1nc(N/N=C/c2ccc(C)cc2)nc(-c2c(F)cccc2Cl)n1
InChIInChI=1S/C18H16ClFN6/c1-11-6-8-12(9-7-11)10-22-26-18-24-16(23-17(21-2)25-18)15-13(19)4-3-5-14(15)20/h3-10H,1-2H3,(H2,21,23,24,25,26)/b22-10+
InChIKeyZPPHGJXSSLXVCL-LSHDLFTRSA-N
MW370.82 g/mol
LogP4.13
Rot. Bonds5

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

6-(2-chloro-6-fluorophenyl)-4-N-methyl-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine (PubChem CID 58065300) has the molecular formula C18H16ClFN6 and a molecular weight of 370.82 g/mol. Its IUPAC name is 6-(2-chloro-6-fluorophenyl)-4-N-methyl-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(2-chloro-6-fluorophenyl)-4-N-methyl-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
PubChem CID58065300
Molecular FormulaC18H16ClFN6
Molecular Weight370.82 g/mol
Exact Mass370.11
IUPAC Name6-(2-chloro-6-fluorophenyl)-4-N-methyl-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
SMILESCNc1nc(N/N=C/c2ccc(C)cc2)nc(-c2c(F)cccc2Cl)n1
InChIInChI=1S/C18H16ClFN6/c1-11-6-8-12(9-7-11)10-22-26-18-24-16(23-17(21-2)25-18)15-13(19)4-3-5-14(15)20/h3-10H,1-2H3,(H2,21,23,24,25,26)/b22-10+
InChIKeyZPPHGJXSSLXVCL-LSHDLFTRSA-N
XLogP4.13
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.82
LogP ≤ 54.13
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-methyl-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(2-chloro-6-fluorophenyl)-4-N-methyl-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine (CID 58065300) is 6-(2-chloro-6-fluorophenyl)-4-N-methyl-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-methyl-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(2-chloro-6-fluorophenyl)-4-N-methyl-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine is CNc1nc(N/N=C/c2ccc(C)cc2)nc(-c2c(F)cccc2Cl)n1.
What is the InChIKey of 6-(2-chloro-6-fluorophenyl)-4-N-methyl-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine?
The InChIKey is ZPPHGJXSSLXVCL-LSHDLFTRSA-N. The full InChI is InChI=1S/C18H16ClFN6/c1-11-6-8-12(9-7-11)10-22-26-18-24-16(23-17(21-2)25-18)15-13(19)4-3-5-14(15)20/h3-10H,1-2H3,(H2,21,23,24,25,26)/b22-10+.
What are the key properties of 6-(2-chloro-6-fluorophenyl)-4-N-methyl-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine?
6-(2-chloro-6-fluorophenyl)-4-N-methyl-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine has a molecular weight of 370.82 g/mol, XLogP of 4.13, 5 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-methyl-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 58065300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).