5-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione

C12H9ClN6O2 — CID 80758080

IUPAC5-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione
SMILESCNc1nc(Cl)nc(Nc2ccc3c(c2)C(=O)NC3=O)n1
InChIInChI=1S/C12H9ClN6O2/c1-14-11-17-10(13)18-12(19-11)15-5-2-3-6-7(4-5)9(21)16-8(6)20/h2-4H,1H3,(H,16,20,21)(H2,14,15,17,18,19)
InChIKeyFZESXCWYGMBXNR-UHFFFAOYSA-N
MW304.70 g/mol
LogP1.19
Rot. Bonds3

About 5-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione

5-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione (PubChem CID 80758080) has the molecular formula C12H9ClN6O2 and a molecular weight of 304.70 g/mol. Its IUPAC name is 5-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione
PubChem CID80758080
Molecular FormulaC12H9ClN6O2
Molecular Weight304.70 g/mol
Exact Mass304.05
IUPAC Name5-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione
SMILESCNc1nc(Cl)nc(Nc2ccc3c(c2)C(=O)NC3=O)n1
InChIInChI=1S/C12H9ClN6O2/c1-14-11-17-10(13)18-12(19-11)15-5-2-3-6-7(4-5)9(21)16-8(6)20/h2-4H,1H3,(H,16,20,21)(H2,14,15,17,18,19)
InChIKeyFZESXCWYGMBXNR-UHFFFAOYSA-N
XLogP1.19
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.70
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]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

4-[(4,6-Dichloro-1,3,5-triazin-2-yl)amino]-N-(1,1-dimethylethyl)benzamide
CID 23116004
1-Methyl-3-(2-methyl-1,3-dioxoisoindol-5-yl)urea
CID 25590815
1-[4-[(3-Fluorophenyl)methylamino]-6-methoxy-1,3,5-triazin-2-yl]-2-methyl-2,3-dihydroindole-4-carboxamide
CID 124103301
1-[4-(Benzylamino)-6-methoxy-1,3,5-triazin-2-yl]-6-fluoro-2-methyl-2,3-dihydroindole-4-carboxamide
CID 124103336
1-[4-(Dimethylamino)-6-[(3-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]-2-methyl-2,3-dihydroindole-4-carboxamide
CID 124103608
1-[4-(Benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-6-fluoro-2-methyl-2,3-dihydroindole-4-carboxamide
CID 124103786
6-Fluoro-1-[4-[(3-fluorophenyl)methylamino]-6-methoxy-1,3,5-triazin-2-yl]-2-methyl-2,3-dihydroindole-4-carboxamide
CID 124104322
1-[4-(Dimethylamino)-6-[(3-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]-6-fluoro-2-methyl-2,3-dihydroindole-4-carboxamide
CID 124104485
[3-[[[4-(4-Carbamoyl-6-fluoro-2-methyl-2,3-dihydroindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid
CID 140755647
N-tert-butyl-3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzamide
CID 15904488
1-(1,3-Dioxoisoindol-5-yl)-3-propylurea
CID 17838112
1-[(3-Aminophenyl)methyl]-3-(1,3-dioxoisoindol-5-yl)urea
CID 17838247

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione?
The IUPAC name of 5-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione (CID 80758080) is 5-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione.
What is the SMILES notation for 5-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione?
The canonical SMILES for 5-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione is CNc1nc(Cl)nc(Nc2ccc3c(c2)C(=O)NC3=O)n1.
What is the InChIKey of 5-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione?
The InChIKey is FZESXCWYGMBXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN6O2/c1-14-11-17-10(13)18-12(19-11)15-5-2-3-6-7(4-5)9(21)16-8(6)20/h2-4H,1H3,(H,16,20,21)(H2,14,15,17,18,19).
What are the key properties of 5-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione?
5-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione has a molecular weight of 304.70 g/mol, XLogP of 1.19, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione is sourced from PubChem (CID 80758080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).