6-pyren-1-yl-1H-1,3,5-triazine-2,4-dione

C19H11N3O2 — CID 88891773

IUPAC6-pyren-1-yl-1H-1,3,5-triazine-2,4-dione
SMILESO=c1nc(-c2ccc3ccc4cccc5ccc2c3c45)[nH]c(=O)[nH]1
InChIInChI=1S/C19H11N3O2/c23-18-20-17(21-19(24)22-18)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,(H2,20,21,22,23,24)
InChIKeyKWHRQZIWPXBJFA-UHFFFAOYSA-N
MW313.32 g/mol
LogP3.02
Rot. Bonds1

About 6-pyren-1-yl-1H-1,3,5-triazine-2,4-dione

6-pyren-1-yl-1H-1,3,5-triazine-2,4-dione (PubChem CID 88891773) has the molecular formula C19H11N3O2 and a molecular weight of 313.32 g/mol. Its IUPAC name is 6-pyren-1-yl-1H-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name6-pyren-1-yl-1H-1,3,5-triazine-2,4-dione
PubChem CID88891773
Molecular FormulaC19H11N3O2
Molecular Weight313.32 g/mol
Exact Mass313.09
IUPAC Name6-pyren-1-yl-1H-1,3,5-triazine-2,4-dione
SMILESO=c1nc(-c2ccc3ccc4cccc5ccc2c3c45)[nH]c(=O)[nH]1
InChIInChI=1S/C19H11N3O2/c23-18-20-17(21-19(24)22-18)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,(H2,20,21,22,23,24)
InChIKeyKWHRQZIWPXBJFA-UHFFFAOYSA-N
XLogP3.02
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-pyren-1-yl-1H-1,3,5-triazine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,8-di(pyren-1-yl)pyrene
CID 58915622
8-pyren-1-yl-7H-purin-6-amine
CID 16732486
5-pyren-1-yl-2H-tetrazole
CID 169409474
3-pyren-1-yl-2H-azirine
CID 122207976
1-pyren-4-ylpyrene
CID 71343129
5-pyren-1-yl-2-(5-pyren-1-yl-2-pyridinyl)pyridine
CID 102448459
2-phenyl-9-(4-pyren-1-ylphenyl)-1,10-phenanthroline
CID 121460965
cobalt;5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin
CID 174954951
1-(3-bromo-5-pyren-1-ylphenyl)pyrene
CID 71424737
2-phenyl-9-(4-pyren-1-ylnaphthalen-1-yl)-1,10-phenanthroline
CID 134596590
1-(6-pyren-1-ylphenanthren-3-yl)pyrene
CID 142721789
2-(4-benzo[h]quinolin-2-ylphenyl)-9-pyren-1-yl-1,10-phenanthroline
CID 134167553

Frequently Asked Questions

What is the IUPAC name of 6-pyren-1-yl-1H-1,3,5-triazine-2,4-dione?
The IUPAC name of 6-pyren-1-yl-1H-1,3,5-triazine-2,4-dione (CID 88891773) is 6-pyren-1-yl-1H-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 6-pyren-1-yl-1H-1,3,5-triazine-2,4-dione?
The canonical SMILES for 6-pyren-1-yl-1H-1,3,5-triazine-2,4-dione is O=c1nc(-c2ccc3ccc4cccc5ccc2c3c45)[nH]c(=O)[nH]1.
What is the InChIKey of 6-pyren-1-yl-1H-1,3,5-triazine-2,4-dione?
The InChIKey is KWHRQZIWPXBJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N3O2/c23-18-20-17(21-19(24)22-18)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,(H2,20,21,22,23,24).
What are the key properties of 6-pyren-1-yl-1H-1,3,5-triazine-2,4-dione?
6-pyren-1-yl-1H-1,3,5-triazine-2,4-dione has a molecular weight of 313.32 g/mol, XLogP of 3.02, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pyren-1-yl-1H-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 88891773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).