5-acetyl-3-(1,3-benzodioxol-5-yl)-1H-pyrimidine-2,4-dione

C13H10N2O5 — CID 80643686

IUPAC5-acetyl-3-(1,3-benzodioxol-5-yl)-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1c[nH]c(=O)n(-c2ccc3c(c2)OCO3)c1=O
InChIInChI=1S/C13H10N2O5/c1-7(16)9-5-14-13(18)15(12(9)17)8-2-3-10-11(4-8)20-6-19-10/h2-5H,6H2,1H3,(H,14,18)
InChIKeyWNLWSKVBSOQDOI-UHFFFAOYSA-N
MW274.23 g/mol
LogP0.46
Rot. Bonds2

About 5-acetyl-3-(1,3-benzodioxol-5-yl)-1H-pyrimidine-2,4-dione

5-acetyl-3-(1,3-benzodioxol-5-yl)-1H-pyrimidine-2,4-dione (PubChem CID 80643686) has the molecular formula C13H10N2O5 and a molecular weight of 274.23 g/mol. Its IUPAC name is 5-acetyl-3-(1,3-benzodioxol-5-yl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-acetyl-3-(1,3-benzodioxol-5-yl)-1H-pyrimidine-2,4-dione
PubChem CID80643686
Molecular FormulaC13H10N2O5
Molecular Weight274.23 g/mol
Exact Mass274.06
IUPAC Name5-acetyl-3-(1,3-benzodioxol-5-yl)-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1c[nH]c(=O)n(-c2ccc3c(c2)OCO3)c1=O
InChIInChI=1S/C13H10N2O5/c1-7(16)9-5-14-13(18)15(12(9)17)8-2-3-10-11(4-8)20-6-19-10/h2-5H,6H2,1H3,(H,14,18)
InChIKeyWNLWSKVBSOQDOI-UHFFFAOYSA-N
XLogP0.46
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-(1,3-benzodioxol-5-yl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-acetyl-3-(1,3-benzodioxol-5-yl)-1H-pyrimidine-2,4-dione (CID 80643686) is 5-acetyl-3-(1,3-benzodioxol-5-yl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-acetyl-3-(1,3-benzodioxol-5-yl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-acetyl-3-(1,3-benzodioxol-5-yl)-1H-pyrimidine-2,4-dione is CC(=O)c1c[nH]c(=O)n(-c2ccc3c(c2)OCO3)c1=O.
What is the InChIKey of 5-acetyl-3-(1,3-benzodioxol-5-yl)-1H-pyrimidine-2,4-dione?
The InChIKey is WNLWSKVBSOQDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O5/c1-7(16)9-5-14-13(18)15(12(9)17)8-2-3-10-11(4-8)20-6-19-10/h2-5H,6H2,1H3,(H,14,18).
What are the key properties of 5-acetyl-3-(1,3-benzodioxol-5-yl)-1H-pyrimidine-2,4-dione?
5-acetyl-3-(1,3-benzodioxol-5-yl)-1H-pyrimidine-2,4-dione has a molecular weight of 274.23 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-(1,3-benzodioxol-5-yl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 80643686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).