[4-[4-[acetyl(amino)amino]-6-oxo-1H-1,3,5-triazin-2-yl]-2-acetyloxyphenyl] acetate

C15H15N5O6 — CID 135609609

IUPAC[4-[4-[acetyl(amino)amino]-6-oxo-1H-1,3,5-triazin-2-yl]-2-acetyloxyphenyl] acetate
SMILESCC(=O)Oc1ccc(-c2nc(N(N)C(C)=O)nc(=O)[nH]2)cc1OC(C)=O
InChIInChI=1S/C15H15N5O6/c1-7(21)20(16)14-17-13(18-15(24)19-14)10-4-5-11(25-8(2)22)12(6-10)26-9(3)23/h4-6H,16H2,1-3H3,(H,17,18,19,24)
InChIKeyHUGAREZPHPMYJB-UHFFFAOYSA-N
MW361.31 g/mol
LogP-0.09
Rot. Bonds4

About [4-[4-[acetyl(amino)amino]-6-oxo-1H-1,3,5-triazin-2-yl]-2-acetyloxyphenyl] acetate

[4-[4-[acetyl(amino)amino]-6-oxo-1H-1,3,5-triazin-2-yl]-2-acetyloxyphenyl] acetate (PubChem CID 135609609) has the molecular formula C15H15N5O6 and a molecular weight of 361.31 g/mol. Its IUPAC name is [4-[4-[acetyl(amino)amino]-6-oxo-1H-1,3,5-triazin-2-yl]-2-acetyloxyphenyl] acetate.

Molecular Properties

Compound Name[4-[4-[acetyl(amino)amino]-6-oxo-1H-1,3,5-triazin-2-yl]-2-acetyloxyphenyl] acetate
PubChem CID135609609
Molecular FormulaC15H15N5O6
Molecular Weight361.31 g/mol
Exact Mass361.10
IUPAC Name[4-[4-[acetyl(amino)amino]-6-oxo-1H-1,3,5-triazin-2-yl]-2-acetyloxyphenyl] acetate
SMILESCC(=O)Oc1ccc(-c2nc(N(N)C(C)=O)nc(=O)[nH]2)cc1OC(C)=O
InChIInChI=1S/C15H15N5O6/c1-7(21)20(16)14-17-13(18-15(24)19-14)10-4-5-11(25-8(2)22)12(6-10)26-9(3)23/h4-6H,16H2,1-3H3,(H,17,18,19,24)
InChIKeyHUGAREZPHPMYJB-UHFFFAOYSA-N
XLogP-0.09
TPSA157.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[acetyl(amino)amino]-6-oxo-1H-1,3,5-triazin-2-yl]-2-acetyloxyphenyl] acetate?
The IUPAC name of [4-[4-[acetyl(amino)amino]-6-oxo-1H-1,3,5-triazin-2-yl]-2-acetyloxyphenyl] acetate (CID 135609609) is [4-[4-[acetyl(amino)amino]-6-oxo-1H-1,3,5-triazin-2-yl]-2-acetyloxyphenyl] acetate.
What is the SMILES notation for [4-[4-[acetyl(amino)amino]-6-oxo-1H-1,3,5-triazin-2-yl]-2-acetyloxyphenyl] acetate?
The canonical SMILES for [4-[4-[acetyl(amino)amino]-6-oxo-1H-1,3,5-triazin-2-yl]-2-acetyloxyphenyl] acetate is CC(=O)Oc1ccc(-c2nc(N(N)C(C)=O)nc(=O)[nH]2)cc1OC(C)=O.
What is the InChIKey of [4-[4-[acetyl(amino)amino]-6-oxo-1H-1,3,5-triazin-2-yl]-2-acetyloxyphenyl] acetate?
The InChIKey is HUGAREZPHPMYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O6/c1-7(21)20(16)14-17-13(18-15(24)19-14)10-4-5-11(25-8(2)22)12(6-10)26-9(3)23/h4-6H,16H2,1-3H3,(H,17,18,19,24).
What are the key properties of [4-[4-[acetyl(amino)amino]-6-oxo-1H-1,3,5-triazin-2-yl]-2-acetyloxyphenyl] acetate?
[4-[4-[acetyl(amino)amino]-6-oxo-1H-1,3,5-triazin-2-yl]-2-acetyloxyphenyl] acetate has a molecular weight of 361.31 g/mol, XLogP of -0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[acetyl(amino)amino]-6-oxo-1H-1,3,5-triazin-2-yl]-2-acetyloxyphenyl] acetate is sourced from PubChem (CID 135609609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).