1-(1,3-benzodioxol-5-yl)-5-ethyl-6-hydroxypyrimidine-2,4-dione

C13H12N2O5 — CID 115946521

IUPAC1-(1,3-benzodioxol-5-yl)-5-ethyl-6-hydroxypyrimidine-2,4-dione
SMILESCCc1c(O)n(-c2ccc3c(c2)OCO3)c(=O)[nH]c1=O
InChIInChI=1S/C13H12N2O5/c1-2-8-11(16)14-13(18)15(12(8)17)7-3-4-9-10(5-7)20-6-19-9/h3-5,17H,2,6H2,1H3,(H,14,16,18)
InChIKeyXMLYDPIGSPKJKL-UHFFFAOYSA-N
MW276.25 g/mol
LogP0.52
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)-5-ethyl-6-hydroxypyrimidine-2,4-dione

1-(1,3-benzodioxol-5-yl)-5-ethyl-6-hydroxypyrimidine-2,4-dione (PubChem CID 115946521) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-5-ethyl-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-5-ethyl-6-hydroxypyrimidine-2,4-dione
PubChem CID115946521
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name1-(1,3-benzodioxol-5-yl)-5-ethyl-6-hydroxypyrimidine-2,4-dione
SMILESCCc1c(O)n(-c2ccc3c(c2)OCO3)c(=O)[nH]c1=O
InChIInChI=1S/C13H12N2O5/c1-2-8-11(16)14-13(18)15(12(8)17)7-3-4-9-10(5-7)20-6-19-9/h3-5,17H,2,6H2,1H3,(H,14,16,18)
InChIKeyXMLYDPIGSPKJKL-UHFFFAOYSA-N
XLogP0.52
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-yl)-5-fluoro-6-hydroxypyrimidine-2,4-dione
CID 112599046
1-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 115947997
1-(4-chlorophenyl)-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 112598250
1-(4-bromo-3-methylphenyl)-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 112598961
3-(1,3-benzodioxol-5-yl)-6-sulfanylidene-1,3,5-triazinane-2,4-dione
CID 155805022
1-(3-chlorophenyl)-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 112598234
1-(3,5-dimethoxyphenyl)-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 115946249
5-ethyl-1-(3-fluoro-4-methoxyphenyl)-6-hydroxypyrimidine-2,4-dione
CID 115946769
1-(4-chloro-3-nitrophenyl)-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 107812190
5-ethyl-6-hydroxy-1-(2,4,5-trifluorophenyl)pyrimidine-2,4-dione
CID 115947928
1-(1,3-benzodioxol-5-yl)-6-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]pyrimidine-2,4-dione
CID 135467576
1-(1,3-benzodioxol-5-yl)-6-hydroxy-5-[(2-methylindol-3-ylidene)methyl]pyrimidine-2,4-dione
CID 1142765

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-ethyl-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-ethyl-6-hydroxypyrimidine-2,4-dione (CID 115946521) is 1-(1,3-benzodioxol-5-yl)-5-ethyl-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-5-ethyl-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-5-ethyl-6-hydroxypyrimidine-2,4-dione is CCc1c(O)n(-c2ccc3c(c2)OCO3)c(=O)[nH]c1=O.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-5-ethyl-6-hydroxypyrimidine-2,4-dione?
The InChIKey is XMLYDPIGSPKJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-2-8-11(16)14-13(18)15(12(8)17)7-3-4-9-10(5-7)20-6-19-9/h3-5,17H,2,6H2,1H3,(H,14,16,18).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-5-ethyl-6-hydroxypyrimidine-2,4-dione?
1-(1,3-benzodioxol-5-yl)-5-ethyl-6-hydroxypyrimidine-2,4-dione has a molecular weight of 276.25 g/mol, XLogP of 0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-5-ethyl-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 115946521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).