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

C12H9N5O2 — CID 80760234

IUPAC5-[(2-aminopyrimidin-4-yl)amino]isoindole-1,3-dione
SMILESNc1nccc(Nc2ccc3c(c2)C(=O)NC3=O)n1
InChIInChI=1S/C12H9N5O2/c13-12-14-4-3-9(16-12)15-6-1-2-7-8(5-6)11(19)17-10(7)18/h1-5H,(H,17,18,19)(H3,13,14,15,16)
InChIKeyBYHBALCNLMHNBK-UHFFFAOYSA-N
MW255.24 g/mol
LogP0.69
Rot. Bonds2

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

5-[(2-aminopyrimidin-4-yl)amino]isoindole-1,3-dione (PubChem CID 80760234) has the molecular formula C12H9N5O2 and a molecular weight of 255.24 g/mol. Its IUPAC name is 5-[(2-aminopyrimidin-4-yl)amino]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[(2-aminopyrimidin-4-yl)amino]isoindole-1,3-dione
PubChem CID80760234
Molecular FormulaC12H9N5O2
Molecular Weight255.24 g/mol
Exact Mass255.08
IUPAC Name5-[(2-aminopyrimidin-4-yl)amino]isoindole-1,3-dione
SMILESNc1nccc(Nc2ccc3c(c2)C(=O)NC3=O)n1
InChIInChI=1S/C12H9N5O2/c13-12-14-4-3-9(16-12)15-6-1-2-7-8(5-6)11(19)17-10(7)18/h1-5H,(H,17,18,19)(H3,13,14,15,16)
InChIKeyBYHBALCNLMHNBK-UHFFFAOYSA-N
XLogP0.69
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-aminopyrimidin-4-yl)amino]isoindole-1,3-dione?
The IUPAC name of 5-[(2-aminopyrimidin-4-yl)amino]isoindole-1,3-dione (CID 80760234) is 5-[(2-aminopyrimidin-4-yl)amino]isoindole-1,3-dione.
What is the SMILES notation for 5-[(2-aminopyrimidin-4-yl)amino]isoindole-1,3-dione?
The canonical SMILES for 5-[(2-aminopyrimidin-4-yl)amino]isoindole-1,3-dione is Nc1nccc(Nc2ccc3c(c2)C(=O)NC3=O)n1.
What is the InChIKey of 5-[(2-aminopyrimidin-4-yl)amino]isoindole-1,3-dione?
The InChIKey is BYHBALCNLMHNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O2/c13-12-14-4-3-9(16-12)15-6-1-2-7-8(5-6)11(19)17-10(7)18/h1-5H,(H,17,18,19)(H3,13,14,15,16).
What are the key properties of 5-[(2-aminopyrimidin-4-yl)amino]isoindole-1,3-dione?
5-[(2-aminopyrimidin-4-yl)amino]isoindole-1,3-dione has a molecular weight of 255.24 g/mol, XLogP of 0.69, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-aminopyrimidin-4-yl)amino]isoindole-1,3-dione is sourced from PubChem (CID 80760234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).