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

C14H14N4O3 — CID 853427

IUPAC[2-(4-acetamido-6-methyl-1,3,5-triazin-2-yl)phenyl] acetate
SMILESCC(=O)Nc1nc(C)nc(-c2ccccc2OC(C)=O)n1
InChIInChI=1S/C14H14N4O3/c1-8-15-13(18-14(16-8)17-9(2)19)11-6-4-5-7-12(11)21-10(3)20/h4-7H,1-3H3,(H,15,16,17,18,19)
InChIKeyPVNKQRYWFTWRKX-UHFFFAOYSA-N
MW286.29 g/mol
LogP1.73
Rot. Bonds3

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

[2-(4-acetamido-6-methyl-1,3,5-triazin-2-yl)phenyl] acetate (PubChem CID 853427) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is [2-(4-acetamido-6-methyl-1,3,5-triazin-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[2-(4-acetamido-6-methyl-1,3,5-triazin-2-yl)phenyl] acetate
PubChem CID853427
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name[2-(4-acetamido-6-methyl-1,3,5-triazin-2-yl)phenyl] acetate
SMILESCC(=O)Nc1nc(C)nc(-c2ccccc2OC(C)=O)n1
InChIInChI=1S/C14H14N4O3/c1-8-15-13(18-14(16-8)17-9(2)19)11-6-4-5-7-12(11)21-10(3)20/h4-7H,1-3H3,(H,15,16,17,18,19)
InChIKeyPVNKQRYWFTWRKX-UHFFFAOYSA-N
XLogP1.73
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.73
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-methyl-1,3,5-triazin-2-yl)phenyl] acetate?
The IUPAC name of [2-(4-acetamido-6-methyl-1,3,5-triazin-2-yl)phenyl] acetate (CID 853427) is [2-(4-acetamido-6-methyl-1,3,5-triazin-2-yl)phenyl] acetate.
What is the SMILES notation for [2-(4-acetamido-6-methyl-1,3,5-triazin-2-yl)phenyl] acetate?
The canonical SMILES for [2-(4-acetamido-6-methyl-1,3,5-triazin-2-yl)phenyl] acetate is CC(=O)Nc1nc(C)nc(-c2ccccc2OC(C)=O)n1.
What is the InChIKey of [2-(4-acetamido-6-methyl-1,3,5-triazin-2-yl)phenyl] acetate?
The InChIKey is PVNKQRYWFTWRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3/c1-8-15-13(18-14(16-8)17-9(2)19)11-6-4-5-7-12(11)21-10(3)20/h4-7H,1-3H3,(H,15,16,17,18,19).
What are the key properties of [2-(4-acetamido-6-methyl-1,3,5-triazin-2-yl)phenyl] acetate?
[2-(4-acetamido-6-methyl-1,3,5-triazin-2-yl)phenyl] acetate has a molecular weight of 286.29 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamido-6-methyl-1,3,5-triazin-2-yl)phenyl] acetate is sourced from PubChem (CID 853427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).