2-(4,6-dimethylpyrimidin-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C14H17N3O2 — CID 52950947

IUPAC2-(4,6-dimethylpyrimidin-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1cc(C)nc(N2C(=O)C3CCCCC3C2=O)n1
InChIInChI=1S/C14H17N3O2/c1-8-7-9(2)16-14(15-8)17-12(18)10-5-3-4-6-11(10)13(17)19/h7,10-11H,3-6H2,1-2H3
InChIKeyLYXKHTVEMAEYRK-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.77
Rot. Bonds1

About 2-(4,6-dimethylpyrimidin-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-(4,6-dimethylpyrimidin-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 52950947) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID52950947
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1cc(C)nc(N2C(=O)C3CCCCC3C2=O)n1
InChIInChI=1S/C14H17N3O2/c1-8-7-9(2)16-14(15-8)17-12(18)10-5-3-4-6-11(10)13(17)19/h7,10-11H,3-6H2,1-2H3
InChIKeyLYXKHTVEMAEYRK-UHFFFAOYSA-N
XLogP1.77
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4,6-dimethylpyrimidin-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 52950947) is 2-(4,6-dimethylpyrimidin-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is Cc1cc(C)nc(N2C(=O)C3CCCCC3C2=O)n1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is LYXKHTVEMAEYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-8-7-9(2)16-14(15-8)17-12(18)10-5-3-4-6-11(10)13(17)19/h7,10-11H,3-6H2,1-2H3.
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-(4,6-dimethylpyrimidin-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 259.31 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 52950947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).