2-(1-ethoxyethenyl)-5-(hydroxymethyl)-1H-pyrimidin-6-one

C9H12N2O3 — CID 130280227

IUPAC2-(1-ethoxyethenyl)-5-(hydroxymethyl)-1H-pyrimidin-6-one
SMILESC=C(OCC)c1ncc(CO)c(=O)[nH]1
InChIInChI=1S/C9H12N2O3/c1-3-14-6(2)8-10-4-7(5-12)9(13)11-8/h4,12H,2-3,5H2,1H3,(H,10,11,13)
InChIKeySSOBMCBBTBBECO-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.27
Rot. Bonds4

About 2-(1-ethoxyethenyl)-5-(hydroxymethyl)-1H-pyrimidin-6-one

2-(1-ethoxyethenyl)-5-(hydroxymethyl)-1H-pyrimidin-6-one (PubChem CID 130280227) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 2-(1-ethoxyethenyl)-5-(hydroxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1-ethoxyethenyl)-5-(hydroxymethyl)-1H-pyrimidin-6-one
PubChem CID130280227
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name2-(1-ethoxyethenyl)-5-(hydroxymethyl)-1H-pyrimidin-6-one
SMILESC=C(OCC)c1ncc(CO)c(=O)[nH]1
InChIInChI=1S/C9H12N2O3/c1-3-14-6(2)8-10-4-7(5-12)9(13)11-8/h4,12H,2-3,5H2,1H3,(H,10,11,13)
InChIKeySSOBMCBBTBBECO-UHFFFAOYSA-N
XLogP0.27
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxyethenyl)-5-(hydroxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(1-ethoxyethenyl)-5-(hydroxymethyl)-1H-pyrimidin-6-one (CID 130280227) is 2-(1-ethoxyethenyl)-5-(hydroxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1-ethoxyethenyl)-5-(hydroxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1-ethoxyethenyl)-5-(hydroxymethyl)-1H-pyrimidin-6-one is C=C(OCC)c1ncc(CO)c(=O)[nH]1.
What is the InChIKey of 2-(1-ethoxyethenyl)-5-(hydroxymethyl)-1H-pyrimidin-6-one?
The InChIKey is SSOBMCBBTBBECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-3-14-6(2)8-10-4-7(5-12)9(13)11-8/h4,12H,2-3,5H2,1H3,(H,10,11,13).
What are the key properties of 2-(1-ethoxyethenyl)-5-(hydroxymethyl)-1H-pyrimidin-6-one?
2-(1-ethoxyethenyl)-5-(hydroxymethyl)-1H-pyrimidin-6-one has a molecular weight of 196.21 g/mol, XLogP of 0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxyethenyl)-5-(hydroxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 130280227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).