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

C22H22ClFN6O — CID 58065250

IUPAC6-(2-chloro-6-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-4-N-(oxolan-3-ylmethyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(/C=N/Nc2nc(NCC3CCOC3)nc(-c3c(F)cccc3Cl)n2)cc1
InChIInChI=1S/C22H22ClFN6O/c1-14-5-7-15(8-6-14)12-26-30-22-28-20(19-17(23)3-2-4-18(19)24)27-21(29-22)25-11-16-9-10-31-13-16/h2-8,12,16H,9-11,13H2,1H3,(H2,25,27,28,29,30)/b26-12+
InChIKeyXDLSCDXPIGBNLQ-RPPGKUMJSA-N
MW440.91 g/mol
LogP4.53
Rot. Bonds7

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

6-(2-chloro-6-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-4-N-(oxolan-3-ylmethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 58065250) has the molecular formula C22H22ClFN6O and a molecular weight of 440.91 g/mol. Its IUPAC name is 6-(2-chloro-6-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-4-N-(oxolan-3-ylmethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(2-chloro-6-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-4-N-(oxolan-3-ylmethyl)-1,3,5-triazine-2,4-diamine
PubChem CID58065250
Molecular FormulaC22H22ClFN6O
Molecular Weight440.91 g/mol
Exact Mass440.15
IUPAC Name6-(2-chloro-6-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-4-N-(oxolan-3-ylmethyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(/C=N/Nc2nc(NCC3CCOC3)nc(-c3c(F)cccc3Cl)n2)cc1
InChIInChI=1S/C22H22ClFN6O/c1-14-5-7-15(8-6-14)12-26-30-22-28-20(19-17(23)3-2-4-18(19)24)27-21(29-22)25-11-16-9-10-31-13-16/h2-8,12,16H,9-11,13H2,1H3,(H2,25,27,28,29,30)/b26-12+
InChIKeyXDLSCDXPIGBNLQ-RPPGKUMJSA-N
XLogP4.53
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(oxolan-3-ylmethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 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) is 6-(2-chloro-6-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-4-N-(oxolan-3-ylmethyl)-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-(oxolan-3-ylmethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(2-chloro-6-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-4-N-(oxolan-3-ylmethyl)-1,3,5-triazine-2,4-diamine is Cc1ccc(/C=N/Nc2nc(NCC3CCOC3)nc(-c3c(F)cccc3Cl)n2)cc1.
What is the InChIKey of 6-(2-chloro-6-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-4-N-(oxolan-3-ylmethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is XDLSCDXPIGBNLQ-RPPGKUMJSA-N. The full InChI is InChI=1S/C22H22ClFN6O/c1-14-5-7-15(8-6-14)12-26-30-22-28-20(19-17(23)3-2-4-18(19)24)27-21(29-22)25-11-16-9-10-31-13-16/h2-8,12,16H,9-11,13H2,1H3,(H2,25,27,28,29,30)/b26-12+.
What are the key properties of 6-(2-chloro-6-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-4-N-(oxolan-3-ylmethyl)-1,3,5-triazine-2,4-diamine?
6-(2-chloro-6-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-4-N-(oxolan-3-ylmethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 440.91 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-(oxolan-3-ylmethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 58065250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).