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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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)-4-methylpentanamide
CID 4005106
1-(3,4-Methylenedioxyphenyl)-3-(1-propionylpiperidin-4-yl)urea
CID 49783005
N-(1,3-benzodioxol-5-yl)-N-ethyl-2,4-dimethyl-6-oxopyran-3-carboxamide
CID 930850
N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-3-(3-methoxyphenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
CID 4113281
N-(benzo[d][1,3]dioxol-5-yl)-3-(3,4-dimethylphenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
CID 5044706
2-oxo-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-1H-pyridine-3-carboxamide
CID 25516106
(2S)-N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)propanamide
CID 2376691
N-(2,4-dihydroxypyrimidin-5-yl)-N'-(3,4-dimethoxyphenyl)urea
CID 20929965
1-allyl-N-(3,4-dimethoxyphenyl)-2-oxo-1,2-dihydro-3-pyridinecarboxamide
CID 1483584
7-(1,3-Benzodioxol-5-yl)-5,9-dihydroxy-pyrrolo[3,4-g]quinoxaline-6,8-dione
CID 6096801
US8686042, 1-Benzo[1,3]dioxol-5-yl-3-benzyl-urea
CID 16065220
Urea, 1-(2-bromoethyl)-3-(1,3-benzodioxol-5-yl)-
CID 294178

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).