4,6-diphenoxy-N-[(E)-pyridin-3-ylmethylideneamino]-1,3,5-triazin-2-amine

C21H16N6O2 — CID 10068578

IUPAC4,6-diphenoxy-N-[(E)-pyridin-3-ylmethylideneamino]-1,3,5-triazin-2-amine
SMILESC(=N/Nc1nc(Oc2ccccc2)nc(Oc2ccccc2)n1)\c1cccnc1
InChIInChI=1S/C21H16N6O2/c1-3-9-17(10-4-1)28-20-24-19(27-23-15-16-8-7-13-22-14-16)25-21(26-20)29-18-11-5-2-6-12-18/h1-15H,(H,24,25,26,27)/b23-15+
InChIKeyPMLWEDCGEBVQJQ-HZHRSRAPSA-N
MW384.40 g/mol
LogP4.30
Rot. Bonds7

About 4,6-diphenoxy-N-[(E)-pyridin-3-ylmethylideneamino]-1,3,5-triazin-2-amine

4,6-diphenoxy-N-[(E)-pyridin-3-ylmethylideneamino]-1,3,5-triazin-2-amine (PubChem CID 10068578) has the molecular formula C21H16N6O2 and a molecular weight of 384.40 g/mol. Its IUPAC name is 4,6-diphenoxy-N-[(E)-pyridin-3-ylmethylideneamino]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4,6-diphenoxy-N-[(E)-pyridin-3-ylmethylideneamino]-1,3,5-triazin-2-amine
PubChem CID10068578
Molecular FormulaC21H16N6O2
Molecular Weight384.40 g/mol
Exact Mass384.13
IUPAC Name4,6-diphenoxy-N-[(E)-pyridin-3-ylmethylideneamino]-1,3,5-triazin-2-amine
SMILESC(=N/Nc1nc(Oc2ccccc2)nc(Oc2ccccc2)n1)\c1cccnc1
InChIInChI=1S/C21H16N6O2/c1-3-9-17(10-4-1)28-20-24-19(27-23-15-16-8-7-13-22-14-16)25-21(26-20)29-18-11-5-2-6-12-18/h1-15H,(H,24,25,26,27)/b23-15+
InChIKeyPMLWEDCGEBVQJQ-HZHRSRAPSA-N
XLogP4.30
TPSA94.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 54.30
H-Bond Donors ≤ 51
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 4,6-diphenoxy-N-[(E)-pyridin-3-ylmethylideneamino]-1,3,5-triazin-2-amine?
The IUPAC name of 4,6-diphenoxy-N-[(E)-pyridin-3-ylmethylideneamino]-1,3,5-triazin-2-amine (CID 10068578) is 4,6-diphenoxy-N-[(E)-pyridin-3-ylmethylideneamino]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4,6-diphenoxy-N-[(E)-pyridin-3-ylmethylideneamino]-1,3,5-triazin-2-amine?
The canonical SMILES for 4,6-diphenoxy-N-[(E)-pyridin-3-ylmethylideneamino]-1,3,5-triazin-2-amine is C(=N/Nc1nc(Oc2ccccc2)nc(Oc2ccccc2)n1)\c1cccnc1.
What is the InChIKey of 4,6-diphenoxy-N-[(E)-pyridin-3-ylmethylideneamino]-1,3,5-triazin-2-amine?
The InChIKey is PMLWEDCGEBVQJQ-HZHRSRAPSA-N. The full InChI is InChI=1S/C21H16N6O2/c1-3-9-17(10-4-1)28-20-24-19(27-23-15-16-8-7-13-22-14-16)25-21(26-20)29-18-11-5-2-6-12-18/h1-15H,(H,24,25,26,27)/b23-15+.
What are the key properties of 4,6-diphenoxy-N-[(E)-pyridin-3-ylmethylideneamino]-1,3,5-triazin-2-amine?
4,6-diphenoxy-N-[(E)-pyridin-3-ylmethylideneamino]-1,3,5-triazin-2-amine has a molecular weight of 384.40 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diphenoxy-N-[(E)-pyridin-3-ylmethylideneamino]-1,3,5-triazin-2-amine is sourced from PubChem (CID 10068578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).