3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]pyrimidin-4-one

C14H14N2O4 — CID 63769047

IUPAC3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]pyrimidin-4-one
SMILESO=c1ccncn1CC(O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H14N2O4/c17-11(8-16-9-15-4-3-14(16)18)10-1-2-12-13(7-10)20-6-5-19-12/h1-4,7,9,11,17H,5-6,8H2
InChIKeyMZWIAJMJKIQICG-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.75
Rot. Bonds3

About 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]pyrimidin-4-one

3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]pyrimidin-4-one (PubChem CID 63769047) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]pyrimidin-4-one
PubChem CID63769047
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]pyrimidin-4-one
SMILESO=c1ccncn1CC(O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H14N2O4/c17-11(8-16-9-15-4-3-14(16)18)10-1-2-12-13(7-10)20-6-5-19-12/h1-4,7,9,11,17H,5-6,8H2
InChIKeyMZWIAJMJKIQICG-UHFFFAOYSA-N
XLogP0.75
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-hydroxy-2-naphthalen-2-ylethyl)pyrimidin-4-one
CID 63769203
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-methylimidazol-2-one
CID 80583217
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-methylpyridin-2-one
CID 63172847
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-imidazol-1-ylpropan-1-ol
CID 71135700
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5,6-dimethylbenzimidazol-1-yl)ethanol
CID 52516655
(1R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 7300390
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-piperazin-1-ylethanol
CID 3261136
1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-4-methylpyridin-2-one
CID 62963594
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S)-3-methylpiperidin-1-yl]ethanol
CID 95054921
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylethanol
CID 55110743
1-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,3-diol
CID 45122033
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)ethanol
CID 95610496

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]pyrimidin-4-one?
The IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]pyrimidin-4-one (CID 63769047) is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]pyrimidin-4-one?
The canonical SMILES for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]pyrimidin-4-one is O=c1ccncn1CC(O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]pyrimidin-4-one?
The InChIKey is MZWIAJMJKIQICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c17-11(8-16-9-15-4-3-14(16)18)10-1-2-12-13(7-10)20-6-5-19-12/h1-4,7,9,11,17H,5-6,8H2.
What are the key properties of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]pyrimidin-4-one?
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]pyrimidin-4-one has a molecular weight of 274.28 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]pyrimidin-4-one is sourced from PubChem (CID 63769047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).