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

C15H13N3O4 — CID 84820894

IUPAC2-(2,6-dioxo-3-propylpyrimidin-4-yl)isoindole-1,3-dione
SMILESCCCn1c(N2C(=O)c3ccccc3C2=O)cc(=O)[nH]c1=O
InChIInChI=1S/C15H13N3O4/c1-2-7-17-12(8-11(19)16-15(17)22)18-13(20)9-5-3-4-6-10(9)14(18)21/h3-6,8H,2,7H2,1H3,(H,16,19,22)
InChIKeyQVWAYFXXKLWBHB-UHFFFAOYSA-N
MW299.29 g/mol
LogP0.75
Rot. Bonds3

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

2-(2,6-dioxo-3-propylpyrimidin-4-yl)isoindole-1,3-dione (PubChem CID 84820894) has the molecular formula C15H13N3O4 and a molecular weight of 299.29 g/mol. Its IUPAC name is 2-(2,6-dioxo-3-propylpyrimidin-4-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxo-3-propylpyrimidin-4-yl)isoindole-1,3-dione
PubChem CID84820894
Molecular FormulaC15H13N3O4
Molecular Weight299.29 g/mol
Exact Mass299.09
IUPAC Name2-(2,6-dioxo-3-propylpyrimidin-4-yl)isoindole-1,3-dione
SMILESCCCn1c(N2C(=O)c3ccccc3C2=O)cc(=O)[nH]c1=O
InChIInChI=1S/C15H13N3O4/c1-2-7-17-12(8-11(19)16-15(17)22)18-13(20)9-5-3-4-6-10(9)14(18)21/h3-6,8H,2,7H2,1H3,(H,16,19,22)
InChIKeyQVWAYFXXKLWBHB-UHFFFAOYSA-N
XLogP0.75
TPSA92.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxo-3-propylpyrimidin-4-yl)isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxo-3-propylpyrimidin-4-yl)isoindole-1,3-dione (CID 84820894) is 2-(2,6-dioxo-3-propylpyrimidin-4-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxo-3-propylpyrimidin-4-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxo-3-propylpyrimidin-4-yl)isoindole-1,3-dione is CCCn1c(N2C(=O)c3ccccc3C2=O)cc(=O)[nH]c1=O.
What is the InChIKey of 2-(2,6-dioxo-3-propylpyrimidin-4-yl)isoindole-1,3-dione?
The InChIKey is QVWAYFXXKLWBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4/c1-2-7-17-12(8-11(19)16-15(17)22)18-13(20)9-5-3-4-6-10(9)14(18)21/h3-6,8H,2,7H2,1H3,(H,16,19,22).
What are the key properties of 2-(2,6-dioxo-3-propylpyrimidin-4-yl)isoindole-1,3-dione?
2-(2,6-dioxo-3-propylpyrimidin-4-yl)isoindole-1,3-dione has a molecular weight of 299.29 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxo-3-propylpyrimidin-4-yl)isoindole-1,3-dione is sourced from PubChem (CID 84820894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).