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

C14H14N2O5 — CID 115947997

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-6-hydroxypyrimidine-2,4-dione
SMILESCCc1c(O)n(Cc2ccc3c(c2)OCO3)c(=O)[nH]c1=O
InChIInChI=1S/C14H14N2O5/c1-2-9-12(17)15-14(19)16(13(9)18)6-8-3-4-10-11(5-8)21-7-20-10/h3-5,18H,2,6-7H2,1H3,(H,15,17,19)
InChIKeyLNOAOYVDMZZDPH-UHFFFAOYSA-N
MW290.28 g/mol
LogP0.58
Rot. Bonds3

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

1-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-6-hydroxypyrimidine-2,4-dione (PubChem CID 115947997) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-6-hydroxypyrimidine-2,4-dione
PubChem CID115947997
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-6-hydroxypyrimidine-2,4-dione
SMILESCCc1c(O)n(Cc2ccc3c(c2)OCO3)c(=O)[nH]c1=O
InChIInChI=1S/C14H14N2O5/c1-2-9-12(17)15-14(19)16(13(9)18)6-8-3-4-10-11(5-8)21-7-20-10/h3-5,18H,2,6-7H2,1H3,(H,15,17,19)
InChIKeyLNOAOYVDMZZDPH-UHFFFAOYSA-N
XLogP0.58
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-yl)-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 115946521
3-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazol-2-one
CID 57250326
1-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-5-[(E)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]pyrimidine-2,4-dione
CID 135706713
2-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 18629153
1-[(2-bromophenyl)methyl]-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 112600325
1-(1,3-benzodioxol-5-ylmethyl)-7-(2-hydroxy-5-methoxyphenyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 154925268
5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
CID 100816951
3-(1,3-benzodioxol-5-ylmethyl)-N-butyl-N-methyl-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 3250944
1-(1,3-benzodioxol-5-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 7887030
1-(1,3-benzodioxol-5-yl)-5-fluoro-6-hydroxypyrimidine-2,4-dione
CID 112599046
5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(2-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione
CID 1397468
5-[N-(1,3-benzodioxol-5-yl)-C-methylcarbonimidoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione
CID 3708458

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-6-hydroxypyrimidine-2,4-dione (CID 115947997) is 1-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-6-hydroxypyrimidine-2,4-dione is CCc1c(O)n(Cc2ccc3c(c2)OCO3)c(=O)[nH]c1=O.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-6-hydroxypyrimidine-2,4-dione?
The InChIKey is LNOAOYVDMZZDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5/c1-2-9-12(17)15-14(19)16(13(9)18)6-8-3-4-10-11(5-8)21-7-20-10/h3-5,18H,2,6-7H2,1H3,(H,15,17,19).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-6-hydroxypyrimidine-2,4-dione?
1-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-6-hydroxypyrimidine-2,4-dione has a molecular weight of 290.28 g/mol, XLogP of 0.58, 3 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-ylmethyl)-5-ethyl-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 115947997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).