5,6-bis(1,3,5-triazin-2-ylamino)isoindole-1,3-dione

C14H9N9O2 — CID 22918448

IUPAC5,6-bis(1,3,5-triazin-2-ylamino)isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(Nc3ncncn3)c(Nc3ncncn3)cc21
InChIInChI=1S/C14H9N9O2/c24-11-7-1-9(21-13-17-3-15-4-18-13)10(2-8(7)12(25)23-11)22-14-19-5-16-6-20-14/h1-6H,(H,23,24,25)(H,15,17,18,21)(H,16,19,20,22)
InChIKeyICVXJAKGXSQCIH-UHFFFAOYSA-N
MW335.29 g/mol
LogP0.43
Rot. Bonds4

About 5,6-bis(1,3,5-triazin-2-ylamino)isoindole-1,3-dione

5,6-bis(1,3,5-triazin-2-ylamino)isoindole-1,3-dione (PubChem CID 22918448) has the molecular formula C14H9N9O2 and a molecular weight of 335.29 g/mol. Its IUPAC name is 5,6-bis(1,3,5-triazin-2-ylamino)isoindole-1,3-dione.

Molecular Properties

Compound Name5,6-bis(1,3,5-triazin-2-ylamino)isoindole-1,3-dione
PubChem CID22918448
Molecular FormulaC14H9N9O2
Molecular Weight335.29 g/mol
Exact Mass335.09
IUPAC Name5,6-bis(1,3,5-triazin-2-ylamino)isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(Nc3ncncn3)c(Nc3ncncn3)cc21
InChIInChI=1S/C14H9N9O2/c24-11-7-1-9(21-13-17-3-15-4-18-13)10(2-8(7)12(25)23-11)22-14-19-5-16-6-20-14/h1-6H,(H,23,24,25)(H,15,17,18,21)(H,16,19,20,22)
InChIKeyICVXJAKGXSQCIH-UHFFFAOYSA-N
XLogP0.43
TPSA147.57 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5,6-bis(1,3,5-triazin-2-ylamino)isoindole-1,3-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

5,6-Bis(pyrimidin-4-ylamino)isoindole-1,3-dione
CID 22918432
5,6-Bis(pyridin-2-ylamino)isoindole-1,3-dione
CID 22918438
5,6-Bis(pyrimidin-2-ylamino)isoindole-1,3-dione
CID 22918441
3-[[4-(2-oxo-3H-benzimidazol-1-yl)-1,3,5-triazin-2-yl]amino]benzamide
CID 23535821
4-[[4-(2-oxo-3H-benzimidazol-1-yl)-1,3,5-triazin-2-yl]amino]benzamide
CID 23536015
5-[[4,6-Bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione
CID 23541452
5-[[4-Anilino-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione
CID 118476317
5-[(4,6-Dichloro-1,3,5-triazin-2-yl)amino]-2-methylisoindole-1,3-dione
CID 62857748
5-[(4-Chloro-6-methoxy-1,3,5-triazin-2-yl)amino]isoindole-1,3-dione
CID 62858487
5-[(4,6-Dichloro-1,3,5-triazin-2-yl)amino]isoindole-1,3-dione
CID 62859597
5-[(4-Amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-methylisoindole-1,3-dione
CID 80749348
5-[[4-Chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione
CID 80758080

Frequently Asked Questions

What is the IUPAC name of 5,6-bis(1,3,5-triazin-2-ylamino)isoindole-1,3-dione?
The IUPAC name of 5,6-bis(1,3,5-triazin-2-ylamino)isoindole-1,3-dione (CID 22918448) is 5,6-bis(1,3,5-triazin-2-ylamino)isoindole-1,3-dione.
What is the SMILES notation for 5,6-bis(1,3,5-triazin-2-ylamino)isoindole-1,3-dione?
The canonical SMILES for 5,6-bis(1,3,5-triazin-2-ylamino)isoindole-1,3-dione is O=C1NC(=O)c2cc(Nc3ncncn3)c(Nc3ncncn3)cc21.
What is the InChIKey of 5,6-bis(1,3,5-triazin-2-ylamino)isoindole-1,3-dione?
The InChIKey is ICVXJAKGXSQCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N9O2/c24-11-7-1-9(21-13-17-3-15-4-18-13)10(2-8(7)12(25)23-11)22-14-19-5-16-6-20-14/h1-6H,(H,23,24,25)(H,15,17,18,21)(H,16,19,20,22).
What are the key properties of 5,6-bis(1,3,5-triazin-2-ylamino)isoindole-1,3-dione?
5,6-bis(1,3,5-triazin-2-ylamino)isoindole-1,3-dione has a molecular weight of 335.29 g/mol, XLogP of 0.43, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(1,3,5-triazin-2-ylamino)isoindole-1,3-dione is sourced from PubChem (CID 22918448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).