2-(4,6-diamino-1,3,5-triazin-2-yl)isoindole-1,3-dione

C11H8N6O2 — CID 4149884

IUPAC2-(4,6-diamino-1,3,5-triazin-2-yl)isoindole-1,3-dione
SMILESNc1nc(N)nc(N2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C11H8N6O2/c12-9-14-10(13)16-11(15-9)17-7(18)5-3-1-2-4-6(5)8(17)19/h1-4H,(H4,12,13,14,15,16)
InChIKeyUCOYXJDWCIQDOC-UHFFFAOYSA-N
MW256.23 g/mol
LogP-0.16
Rot. Bonds1

About 2-(4,6-diamino-1,3,5-triazin-2-yl)isoindole-1,3-dione

2-(4,6-diamino-1,3,5-triazin-2-yl)isoindole-1,3-dione (PubChem CID 4149884) has the molecular formula C11H8N6O2 and a molecular weight of 256.23 g/mol. Its IUPAC name is 2-(4,6-diamino-1,3,5-triazin-2-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4,6-diamino-1,3,5-triazin-2-yl)isoindole-1,3-dione
PubChem CID4149884
Molecular FormulaC11H8N6O2
Molecular Weight256.23 g/mol
Exact Mass256.07
IUPAC Name2-(4,6-diamino-1,3,5-triazin-2-yl)isoindole-1,3-dione
SMILESNc1nc(N)nc(N2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C11H8N6O2/c12-9-14-10(13)16-11(15-9)17-7(18)5-3-1-2-4-6(5)8(17)19/h1-4H,(H4,12,13,14,15,16)
InChIKeyUCOYXJDWCIQDOC-UHFFFAOYSA-N
XLogP-0.16
TPSA128.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(4,6-diamino-1,3,5-triazin-2-yl)isoindole-1,3-dione with MolForge

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Related Compounds

2-(2,6-diaminopyrimidin-4-yl)isoindole-1,3-dione
CID 100984720
2-pyrimidin-2-ylisoindole-1,3-dione
CID 660266
2-[6-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]isoindole-1,3-dione
CID 555038
isoindole-1,3-dione;1,3,5-triazine-2,4,6-triamine
CID 23338132
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
2-(4-amino-2,6-difluorophenyl)isoindole-1,3-dione
CID 58758353
2-(2-aminophenyl)isoindole-1,3-dione;hydrate
CID 45045681
2-(5-amino-2-pyridinyl)isoindole-1,3-dione
CID 55127187
2-[3-(1,3-dioxoisoindol-2-yl)-1,4-dioxonaphthalen-2-yl]isoindole-1,3-dione
CID 13330620
2-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]isoindole-1,3-dione
CID 154139923
2-(2-amino-1,3-benzothiazol-5-yl)isoindole-1,3-dione
CID 168518820
2-(4-aminocyclohexa-1,3-dien-1-yl)isoindole-1,3-dione
CID 142967069

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diamino-1,3,5-triazin-2-yl)isoindole-1,3-dione?
The IUPAC name of 2-(4,6-diamino-1,3,5-triazin-2-yl)isoindole-1,3-dione (CID 4149884) is 2-(4,6-diamino-1,3,5-triazin-2-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(4,6-diamino-1,3,5-triazin-2-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(4,6-diamino-1,3,5-triazin-2-yl)isoindole-1,3-dione is Nc1nc(N)nc(N2C(=O)c3ccccc3C2=O)n1.
What is the InChIKey of 2-(4,6-diamino-1,3,5-triazin-2-yl)isoindole-1,3-dione?
The InChIKey is UCOYXJDWCIQDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N6O2/c12-9-14-10(13)16-11(15-9)17-7(18)5-3-1-2-4-6(5)8(17)19/h1-4H,(H4,12,13,14,15,16).
What are the key properties of 2-(4,6-diamino-1,3,5-triazin-2-yl)isoindole-1,3-dione?
2-(4,6-diamino-1,3,5-triazin-2-yl)isoindole-1,3-dione has a molecular weight of 256.23 g/mol, XLogP of -0.16, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diamino-1,3,5-triazin-2-yl)isoindole-1,3-dione is sourced from PubChem (CID 4149884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).