5-(4-fluorophenyl)-[1,3,5]triazino[1,2-a]quinazoline-1,3,6-trione

C16H9FN4O3 — CID 135017584

IUPAC5-(4-fluorophenyl)-[1,3,5]triazino[1,2-a]quinazoline-1,3,6-trione
SMILESO=c1nc2n(-c3ccc(F)cc3)c(=O)c3ccccc3n2c(=O)[nH]1
InChIInChI=1S/C16H9FN4O3/c17-9-5-7-10(8-6-9)20-13(22)11-3-1-2-4-12(11)21-15(20)18-14(23)19-16(21)24/h1-8H,(H,19,23,24)
InChIKeyPAPNONPPVSYZDF-UHFFFAOYSA-N
MW324.27 g/mol
LogP0.83
Rot. Bonds1

About 5-(4-fluorophenyl)-[1,3,5]triazino[1,2-a]quinazoline-1,3,6-trione

5-(4-fluorophenyl)-[1,3,5]triazino[1,2-a]quinazoline-1,3,6-trione (PubChem CID 135017584) has the molecular formula C16H9FN4O3 and a molecular weight of 324.27 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-[1,3,5]triazino[1,2-a]quinazoline-1,3,6-trione.

Molecular Properties

Compound Name5-(4-fluorophenyl)-[1,3,5]triazino[1,2-a]quinazoline-1,3,6-trione
PubChem CID135017584
Molecular FormulaC16H9FN4O3
Molecular Weight324.27 g/mol
Exact Mass324.07
IUPAC Name5-(4-fluorophenyl)-[1,3,5]triazino[1,2-a]quinazoline-1,3,6-trione
SMILESO=c1nc2n(-c3ccc(F)cc3)c(=O)c3ccccc3n2c(=O)[nH]1
InChIInChI=1S/C16H9FN4O3/c17-9-5-7-10(8-6-9)20-13(22)11-3-1-2-4-12(11)21-15(20)18-14(23)19-16(21)24/h1-8H,(H,19,23,24)
InChIKeyPAPNONPPVSYZDF-UHFFFAOYSA-N
XLogP0.83
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-[1,3,5]triazino[1,2-a]quinazoline-1,3,6-trione?
The IUPAC name of 5-(4-fluorophenyl)-[1,3,5]triazino[1,2-a]quinazoline-1,3,6-trione (CID 135017584) is 5-(4-fluorophenyl)-[1,3,5]triazino[1,2-a]quinazoline-1,3,6-trione.
What is the SMILES notation for 5-(4-fluorophenyl)-[1,3,5]triazino[1,2-a]quinazoline-1,3,6-trione?
The canonical SMILES for 5-(4-fluorophenyl)-[1,3,5]triazino[1,2-a]quinazoline-1,3,6-trione is O=c1nc2n(-c3ccc(F)cc3)c(=O)c3ccccc3n2c(=O)[nH]1.
What is the InChIKey of 5-(4-fluorophenyl)-[1,3,5]triazino[1,2-a]quinazoline-1,3,6-trione?
The InChIKey is PAPNONPPVSYZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9FN4O3/c17-9-5-7-10(8-6-9)20-13(22)11-3-1-2-4-12(11)21-15(20)18-14(23)19-16(21)24/h1-8H,(H,19,23,24).
What are the key properties of 5-(4-fluorophenyl)-[1,3,5]triazino[1,2-a]quinazoline-1,3,6-trione?
5-(4-fluorophenyl)-[1,3,5]triazino[1,2-a]quinazoline-1,3,6-trione has a molecular weight of 324.27 g/mol, XLogP of 0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-[1,3,5]triazino[1,2-a]quinazoline-1,3,6-trione is sourced from PubChem (CID 135017584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).