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

C13H11N5O2 — CID 79917877

IUPAC5-[(5-aminopyrimidin-4-yl)amino]-2-methylisoindole-1,3-dione
SMILESCN1C(=O)c2ccc(Nc3ncncc3N)cc2C1=O
InChIInChI=1S/C13H11N5O2/c1-18-12(19)8-3-2-7(4-9(8)13(18)20)17-11-10(14)5-15-6-16-11/h2-6H,14H2,1H3,(H,15,16,17)
InChIKeyYEQJHZGXFBSQBZ-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.03
Rot. Bonds2

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

5-[(5-aminopyrimidin-4-yl)amino]-2-methylisoindole-1,3-dione (PubChem CID 79917877) has the molecular formula C13H11N5O2 and a molecular weight of 269.26 g/mol. Its IUPAC name is 5-[(5-aminopyrimidin-4-yl)amino]-2-methylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[(5-aminopyrimidin-4-yl)amino]-2-methylisoindole-1,3-dione
PubChem CID79917877
Molecular FormulaC13H11N5O2
Molecular Weight269.26 g/mol
Exact Mass269.09
IUPAC Name5-[(5-aminopyrimidin-4-yl)amino]-2-methylisoindole-1,3-dione
SMILESCN1C(=O)c2ccc(Nc3ncncc3N)cc2C1=O
InChIInChI=1S/C13H11N5O2/c1-18-12(19)8-3-2-7(4-9(8)13(18)20)17-11-10(14)5-15-6-16-11/h2-6H,14H2,1H3,(H,15,16,17)
InChIKeyYEQJHZGXFBSQBZ-UHFFFAOYSA-N
XLogP1.03
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.03
H-Bond Donors ≤ 52
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-[(5-aminopyrimidin-4-yl)amino]-2-methylisoindole-1,3-dione?
The IUPAC name of 5-[(5-aminopyrimidin-4-yl)amino]-2-methylisoindole-1,3-dione (CID 79917877) is 5-[(5-aminopyrimidin-4-yl)amino]-2-methylisoindole-1,3-dione.
What is the SMILES notation for 5-[(5-aminopyrimidin-4-yl)amino]-2-methylisoindole-1,3-dione?
The canonical SMILES for 5-[(5-aminopyrimidin-4-yl)amino]-2-methylisoindole-1,3-dione is CN1C(=O)c2ccc(Nc3ncncc3N)cc2C1=O.
What is the InChIKey of 5-[(5-aminopyrimidin-4-yl)amino]-2-methylisoindole-1,3-dione?
The InChIKey is YEQJHZGXFBSQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2/c1-18-12(19)8-3-2-7(4-9(8)13(18)20)17-11-10(14)5-15-6-16-11/h2-6H,14H2,1H3,(H,15,16,17).
What are the key properties of 5-[(5-aminopyrimidin-4-yl)amino]-2-methylisoindole-1,3-dione?
5-[(5-aminopyrimidin-4-yl)amino]-2-methylisoindole-1,3-dione has a molecular weight of 269.26 g/mol, XLogP of 1.03, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-aminopyrimidin-4-yl)amino]-2-methylisoindole-1,3-dione is sourced from PubChem (CID 79917877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).