[2-(4-acetamido-6-phenyl-1,3,5-triazin-2-yl)phenyl] acetate

C19H16N4O3 — CID 871154

IUPAC[2-(4-acetamido-6-phenyl-1,3,5-triazin-2-yl)phenyl] acetate
SMILESCC(=O)Nc1nc(-c2ccccc2)nc(-c2ccccc2OC(C)=O)n1
InChIInChI=1S/C19H16N4O3/c1-12(24)20-19-22-17(14-8-4-3-5-9-14)21-18(23-19)15-10-6-7-11-16(15)26-13(2)25/h3-11H,1-2H3,(H,20,21,22,23,24)
InChIKeyFYGLIUBZOQDEEN-UHFFFAOYSA-N
MW348.36 g/mol
LogP3.09
Rot. Bonds4

About [2-(4-acetamido-6-phenyl-1,3,5-triazin-2-yl)phenyl] acetate

[2-(4-acetamido-6-phenyl-1,3,5-triazin-2-yl)phenyl] acetate (PubChem CID 871154) has the molecular formula C19H16N4O3 and a molecular weight of 348.36 g/mol. Its IUPAC name is [2-(4-acetamido-6-phenyl-1,3,5-triazin-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[2-(4-acetamido-6-phenyl-1,3,5-triazin-2-yl)phenyl] acetate
PubChem CID871154
Molecular FormulaC19H16N4O3
Molecular Weight348.36 g/mol
Exact Mass348.12
IUPAC Name[2-(4-acetamido-6-phenyl-1,3,5-triazin-2-yl)phenyl] acetate
SMILESCC(=O)Nc1nc(-c2ccccc2)nc(-c2ccccc2OC(C)=O)n1
InChIInChI=1S/C19H16N4O3/c1-12(24)20-19-22-17(14-8-4-3-5-9-14)21-18(23-19)15-10-6-7-11-16(15)26-13(2)25/h3-11H,1-2H3,(H,20,21,22,23,24)
InChIKeyFYGLIUBZOQDEEN-UHFFFAOYSA-N
XLogP3.09
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamido-6-phenyl-1,3,5-triazin-2-yl)phenyl] acetate?
The IUPAC name of [2-(4-acetamido-6-phenyl-1,3,5-triazin-2-yl)phenyl] acetate (CID 871154) is [2-(4-acetamido-6-phenyl-1,3,5-triazin-2-yl)phenyl] acetate.
What is the SMILES notation for [2-(4-acetamido-6-phenyl-1,3,5-triazin-2-yl)phenyl] acetate?
The canonical SMILES for [2-(4-acetamido-6-phenyl-1,3,5-triazin-2-yl)phenyl] acetate is CC(=O)Nc1nc(-c2ccccc2)nc(-c2ccccc2OC(C)=O)n1.
What is the InChIKey of [2-(4-acetamido-6-phenyl-1,3,5-triazin-2-yl)phenyl] acetate?
The InChIKey is FYGLIUBZOQDEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3/c1-12(24)20-19-22-17(14-8-4-3-5-9-14)21-18(23-19)15-10-6-7-11-16(15)26-13(2)25/h3-11H,1-2H3,(H,20,21,22,23,24).
What are the key properties of [2-(4-acetamido-6-phenyl-1,3,5-triazin-2-yl)phenyl] acetate?
[2-(4-acetamido-6-phenyl-1,3,5-triazin-2-yl)phenyl] acetate has a molecular weight of 348.36 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamido-6-phenyl-1,3,5-triazin-2-yl)phenyl] acetate is sourced from PubChem (CID 871154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).