5-ethyl-2-(4-hydroxybut-2-ynoxy)-3H-pyrano[2,3-d]pyrimidine-4,7-dione

C13H12N2O5 — CID 57390149

IUPAC5-ethyl-2-(4-hydroxybut-2-ynoxy)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCc1cc(=O)oc2nc(OCC#CCO)[nH]c(=O)c12
InChIInChI=1S/C13H12N2O5/c1-2-8-7-9(17)20-12-10(8)11(18)14-13(15-12)19-6-4-3-5-16/h7,16H,2,5-6H2,1H3,(H,14,15,18)
InChIKeyOGQGQUPVSBZSNY-UHFFFAOYSA-N
MW276.25 g/mol
LogP-0.19
Rot. Bonds3

About 5-ethyl-2-(4-hydroxybut-2-ynoxy)-3H-pyrano[2,3-d]pyrimidine-4,7-dione

5-ethyl-2-(4-hydroxybut-2-ynoxy)-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 57390149) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is 5-ethyl-2-(4-hydroxybut-2-ynoxy)-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-ethyl-2-(4-hydroxybut-2-ynoxy)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID57390149
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name5-ethyl-2-(4-hydroxybut-2-ynoxy)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCc1cc(=O)oc2nc(OCC#CCO)[nH]c(=O)c12
InChIInChI=1S/C13H12N2O5/c1-2-8-7-9(17)20-12-10(8)11(18)14-13(15-12)19-6-4-3-5-16/h7,16H,2,5-6H2,1H3,(H,14,15,18)
InChIKeyOGQGQUPVSBZSNY-UHFFFAOYSA-N
XLogP-0.19
TPSA105.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(4-hydroxybut-2-ynoxy)-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-ethyl-2-(4-hydroxybut-2-ynoxy)-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 57390149) is 5-ethyl-2-(4-hydroxybut-2-ynoxy)-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-ethyl-2-(4-hydroxybut-2-ynoxy)-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-ethyl-2-(4-hydroxybut-2-ynoxy)-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CCc1cc(=O)oc2nc(OCC#CCO)[nH]c(=O)c12.
What is the InChIKey of 5-ethyl-2-(4-hydroxybut-2-ynoxy)-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is OGQGQUPVSBZSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-2-8-7-9(17)20-12-10(8)11(18)14-13(15-12)19-6-4-3-5-16/h7,16H,2,5-6H2,1H3,(H,14,15,18).
What are the key properties of 5-ethyl-2-(4-hydroxybut-2-ynoxy)-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
5-ethyl-2-(4-hydroxybut-2-ynoxy)-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 276.25 g/mol, XLogP of -0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(4-hydroxybut-2-ynoxy)-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 57390149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).