3-(2,3-dihydro-1H-isoindol-5-yl)-1H-pyrimidine-2,4-dione

C12H11N3O2 — CID 177239178

IUPAC3-(2,3-dihydro-1H-isoindol-5-yl)-1H-pyrimidine-2,4-dione
SMILESO=c1cc[nH]c(=O)n1-c1ccc2c(c1)CNC2
InChIInChI=1S/C12H11N3O2/c16-11-3-4-14-12(17)15(11)10-2-1-8-6-13-7-9(8)5-10/h1-5,13H,6-7H2,(H,14,17)
InChIKeyQTPGNQUMFVVFJN-UHFFFAOYSA-N
MW229.24 g/mol
LogP0.13
Rot. Bonds1

About 3-(2,3-dihydro-1H-isoindol-5-yl)-1H-pyrimidine-2,4-dione

3-(2,3-dihydro-1H-isoindol-5-yl)-1H-pyrimidine-2,4-dione (PubChem CID 177239178) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-isoindol-5-yl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(2,3-dihydro-1H-isoindol-5-yl)-1H-pyrimidine-2,4-dione
PubChem CID177239178
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name3-(2,3-dihydro-1H-isoindol-5-yl)-1H-pyrimidine-2,4-dione
SMILESO=c1cc[nH]c(=O)n1-c1ccc2c(c1)CNC2
InChIInChI=1S/C12H11N3O2/c16-11-3-4-14-12(17)15(11)10-2-1-8-6-13-7-9(8)5-10/h1-5,13H,6-7H2,(H,14,17)
InChIKeyQTPGNQUMFVVFJN-UHFFFAOYSA-N
XLogP0.13
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1H-isoindol-5-yl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-(2,3-dihydro-1H-isoindol-5-yl)-1H-pyrimidine-2,4-dione (CID 177239178) is 3-(2,3-dihydro-1H-isoindol-5-yl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-(2,3-dihydro-1H-isoindol-5-yl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-(2,3-dihydro-1H-isoindol-5-yl)-1H-pyrimidine-2,4-dione is O=c1cc[nH]c(=O)n1-c1ccc2c(c1)CNC2.
What is the InChIKey of 3-(2,3-dihydro-1H-isoindol-5-yl)-1H-pyrimidine-2,4-dione?
The InChIKey is QTPGNQUMFVVFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c16-11-3-4-14-12(17)15(11)10-2-1-8-6-13-7-9(8)5-10/h1-5,13H,6-7H2,(H,14,17).
What are the key properties of 3-(2,3-dihydro-1H-isoindol-5-yl)-1H-pyrimidine-2,4-dione?
3-(2,3-dihydro-1H-isoindol-5-yl)-1H-pyrimidine-2,4-dione has a molecular weight of 229.24 g/mol, XLogP of 0.13, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1H-isoindol-5-yl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 177239178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).