2-(2,6-diaminopyrimidin-4-yl)isoindole-1,3-dione

C12H9N5O2 — CID 100984720

IUPAC2-(2,6-diaminopyrimidin-4-yl)isoindole-1,3-dione
SMILESNc1cc(N2C(=O)c3ccccc3C2=O)nc(N)n1
InChIInChI=1S/C12H9N5O2/c13-8-5-9(16-12(14)15-8)17-10(18)6-3-1-2-4-7(6)11(17)19/h1-5H,(H4,13,14,15,16)
InChIKeyIMMLNQHXPFTTKG-UHFFFAOYSA-N
MW255.24 g/mol
LogP0.44
Rot. Bonds1

About 2-(2,6-diaminopyrimidin-4-yl)isoindole-1,3-dione

2-(2,6-diaminopyrimidin-4-yl)isoindole-1,3-dione (PubChem CID 100984720) has the molecular formula C12H9N5O2 and a molecular weight of 255.24 g/mol. Its IUPAC name is 2-(2,6-diaminopyrimidin-4-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-diaminopyrimidin-4-yl)isoindole-1,3-dione
PubChem CID100984720
Molecular FormulaC12H9N5O2
Molecular Weight255.24 g/mol
Exact Mass255.08
IUPAC Name2-(2,6-diaminopyrimidin-4-yl)isoindole-1,3-dione
SMILESNc1cc(N2C(=O)c3ccccc3C2=O)nc(N)n1
InChIInChI=1S/C12H9N5O2/c13-8-5-9(16-12(14)15-8)17-10(18)6-3-1-2-4-7(6)11(17)19/h1-5H,(H4,13,14,15,16)
InChIKeyIMMLNQHXPFTTKG-UHFFFAOYSA-N
XLogP0.44
TPSA115.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4,6-diamino-1,3,5-triazin-2-yl)isoindole-1,3-dione
CID 4149884
2-[6-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]isoindole-1,3-dione
CID 555038
2-(5-amino-2-pyridinyl)isoindole-1,3-dione
CID 55127187
6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-2,4-diamine
CID 78910390
2-(5-methyl-1,2-oxazol-3-yl)isoindole-1,3-dione
CID 567023
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-(2-amino-1,3-benzothiazol-5-yl)isoindole-1,3-dione
CID 168518820
2-[1-[(6-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]isoindole-1,3-dione
CID 86691612
2-(1-acetyl-7-methoxypyrazolo[3,4-c]pyridin-5-yl)isoindole-1,3-dione
CID 135010796
2-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)isoindole-1,3-dione
CID 19733884

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diaminopyrimidin-4-yl)isoindole-1,3-dione?
The IUPAC name of 2-(2,6-diaminopyrimidin-4-yl)isoindole-1,3-dione (CID 100984720) is 2-(2,6-diaminopyrimidin-4-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-diaminopyrimidin-4-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-diaminopyrimidin-4-yl)isoindole-1,3-dione is Nc1cc(N2C(=O)c3ccccc3C2=O)nc(N)n1.
What is the InChIKey of 2-(2,6-diaminopyrimidin-4-yl)isoindole-1,3-dione?
The InChIKey is IMMLNQHXPFTTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O2/c13-8-5-9(16-12(14)15-8)17-10(18)6-3-1-2-4-7(6)11(17)19/h1-5H,(H4,13,14,15,16).
What are the key properties of 2-(2,6-diaminopyrimidin-4-yl)isoindole-1,3-dione?
2-(2,6-diaminopyrimidin-4-yl)isoindole-1,3-dione has a molecular weight of 255.24 g/mol, XLogP of 0.44, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diaminopyrimidin-4-yl)isoindole-1,3-dione is sourced from PubChem (CID 100984720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).