4-amino-2-pyrimidin-5-ylisoindole-1,3-dione

C12H8N4O2 — CID 107588970

IUPAC4-amino-2-pyrimidin-5-ylisoindole-1,3-dione
SMILESNc1cccc2c1C(=O)N(c1cncnc1)C2=O
InChIInChI=1S/C12H8N4O2/c13-9-3-1-2-8-10(9)12(18)16(11(8)17)7-4-14-6-15-5-7/h1-6H,13H2
InChIKeyCJUVEWBFCJCKOT-UHFFFAOYSA-N
MW240.22 g/mol
LogP0.86
Rot. Bonds1

About 4-amino-2-pyrimidin-5-ylisoindole-1,3-dione

4-amino-2-pyrimidin-5-ylisoindole-1,3-dione (PubChem CID 107588970) has the molecular formula C12H8N4O2 and a molecular weight of 240.22 g/mol. Its IUPAC name is 4-amino-2-pyrimidin-5-ylisoindole-1,3-dione.

Molecular Properties

Compound Name4-amino-2-pyrimidin-5-ylisoindole-1,3-dione
PubChem CID107588970
Molecular FormulaC12H8N4O2
Molecular Weight240.22 g/mol
Exact Mass240.06
IUPAC Name4-amino-2-pyrimidin-5-ylisoindole-1,3-dione
SMILESNc1cccc2c1C(=O)N(c1cncnc1)C2=O
InChIInChI=1S/C12H8N4O2/c13-9-3-1-2-8-10(9)12(18)16(11(8)17)7-4-14-6-15-5-7/h1-6H,13H2
InChIKeyCJUVEWBFCJCKOT-UHFFFAOYSA-N
XLogP0.86
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-(4-iodophenyl)isoindole-1,3-dione
CID 28976688
4-amino-2-(3-amino-4-fluorophenyl)isoindole-1,3-dione
CID 139787302
4-amino-2-(4-methoxyphenyl)isoindole-1,3-dione
CID 3092594
4-amino-2-(4-bromo-3-methylphenyl)isoindole-1,3-dione
CID 23825763
4-amino-2-(2,6-diethylphenyl)isoindole-1,3-dione
CID 70493572
[3-(4-amino-1,3-dioxoisoindol-2-yl)phenyl] acetate
CID 703427
4-amino-2-(2,4,5-trifluorophenyl)isoindole-1,3-dione
CID 62816614
4-amino-2-dibenzofuran-2-ylisoindole-1,3-dione
CID 3093304
4-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)isoindole-1,3-dione
CID 43547727
4-amino-2-(2,5-difluorophenyl)isoindole-1,3-dione
CID 28773083
4-amino-2-(2-methylsulfanylphenyl)isoindole-1,3-dione
CID 86189271
4-amino-2-(2,4-dimethylphenyl)isoindole-1,3-dione
CID 4219186

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-pyrimidin-5-ylisoindole-1,3-dione?
The IUPAC name of 4-amino-2-pyrimidin-5-ylisoindole-1,3-dione (CID 107588970) is 4-amino-2-pyrimidin-5-ylisoindole-1,3-dione.
What is the SMILES notation for 4-amino-2-pyrimidin-5-ylisoindole-1,3-dione?
The canonical SMILES for 4-amino-2-pyrimidin-5-ylisoindole-1,3-dione is Nc1cccc2c1C(=O)N(c1cncnc1)C2=O.
What is the InChIKey of 4-amino-2-pyrimidin-5-ylisoindole-1,3-dione?
The InChIKey is CJUVEWBFCJCKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O2/c13-9-3-1-2-8-10(9)12(18)16(11(8)17)7-4-14-6-15-5-7/h1-6H,13H2.
What are the key properties of 4-amino-2-pyrimidin-5-ylisoindole-1,3-dione?
4-amino-2-pyrimidin-5-ylisoindole-1,3-dione has a molecular weight of 240.22 g/mol, XLogP of 0.86, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-pyrimidin-5-ylisoindole-1,3-dione is sourced from PubChem (CID 107588970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).