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

C12H6ClFN4O2 — CID 79081237

IUPAC5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(Nc3nc(Cl)ncc3F)ccc21
InChIInChI=1S/C12H6ClFN4O2/c13-12-15-4-8(14)9(17-12)16-5-1-2-6-7(3-5)11(20)18-10(6)19/h1-4H,(H,15,16,17)(H,18,19,20)
InChIKeyYMGFFWUZPSCIOP-UHFFFAOYSA-N
MW292.66 g/mol
LogP1.90
Rot. Bonds2

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

5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]isoindole-1,3-dione (PubChem CID 79081237) has the molecular formula C12H6ClFN4O2 and a molecular weight of 292.66 g/mol. Its IUPAC name is 5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]isoindole-1,3-dione
PubChem CID79081237
Molecular FormulaC12H6ClFN4O2
Molecular Weight292.66 g/mol
Exact Mass292.02
IUPAC Name5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(Nc3nc(Cl)ncc3F)ccc21
InChIInChI=1S/C12H6ClFN4O2/c13-12-15-4-8(14)9(17-12)16-5-1-2-6-7(3-5)11(20)18-10(6)19/h1-4H,(H,15,16,17)(H,18,19,20)
InChIKeyYMGFFWUZPSCIOP-UHFFFAOYSA-N
XLogP1.90
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.66
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-chloro-5-methylpyrimidin-4-yl)amino]isoindole-1,3-dione
CID 79076256
7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylisoquinoline-1,3-dione
CID 87335835
2-chloro-5-fluoro-N-naphthalen-2-ylpyrimidin-4-amine
CID 79081850
2-chloro-5-fluoro-N-(3-fluoro-4-methylphenyl)pyrimidin-4-amine
CID 79080415
N-(4-bromo-3-chlorophenyl)-2-chloro-5-fluoropyrimidin-4-amine
CID 107614995
N-(2-chloro-5-fluoropyrimidin-4-yl)-1H-indazol-5-amine
CID 22060782
5-[(2,5-dichloropyrimidin-4-yl)amino]-2-methylisoindole-1,3-dione
CID 79639322
2-chloro-5-fluoro-N-(4-phenylphenyl)pyrimidin-4-amine
CID 79080683
5-[(2-chloro-6-methylpyrimidin-4-yl)amino]isoindole-1,3-dione
CID 62476432
5-[(6-chloro-4,5-dimethylpyridazin-3-yl)amino]isoindole-1,3-dione
CID 63272049
4-N-(2-chloro-5-fluoropyrimidin-4-yl)-2-methanimidoylbenzene-1,4-diamine
CID 144828615
5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-benzofuran-2-carboxylic acid
CID 22061034

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]isoindole-1,3-dione?
The IUPAC name of 5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]isoindole-1,3-dione (CID 79081237) is 5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]isoindole-1,3-dione.
What is the SMILES notation for 5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]isoindole-1,3-dione?
The canonical SMILES for 5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]isoindole-1,3-dione is O=C1NC(=O)c2cc(Nc3nc(Cl)ncc3F)ccc21.
What is the InChIKey of 5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]isoindole-1,3-dione?
The InChIKey is YMGFFWUZPSCIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClFN4O2/c13-12-15-4-8(14)9(17-12)16-5-1-2-6-7(3-5)11(20)18-10(6)19/h1-4H,(H,15,16,17)(H,18,19,20).
What are the key properties of 5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]isoindole-1,3-dione?
5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]isoindole-1,3-dione has a molecular weight of 292.66 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]isoindole-1,3-dione is sourced from PubChem (CID 79081237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).