8-ethyl-4-oxo-3-prop-2-ynyl-5H-pyrano[4,3-d]pyrimidine-2-carboxylic acid

C13H12N2O4 — CID 139250531

IUPAC8-ethyl-4-oxo-3-prop-2-ynyl-5H-pyrano[4,3-d]pyrimidine-2-carboxylic acid
SMILESC#CCn1c(C(=O)O)nc2c(c1=O)COC=C2CC
InChIInChI=1S/C13H12N2O4/c1-3-5-15-11(13(17)18)14-10-8(4-2)6-19-7-9(10)12(15)16/h1,6H,4-5,7H2,2H3,(H,17,18)
InChIKeyZTWLHIXRZPVOTJ-UHFFFAOYSA-N
MW260.25 g/mol
LogP0.86
Rot. Bonds3

About 8-ethyl-4-oxo-3-prop-2-ynyl-5H-pyrano[4,3-d]pyrimidine-2-carboxylic acid

8-ethyl-4-oxo-3-prop-2-ynyl-5H-pyrano[4,3-d]pyrimidine-2-carboxylic acid (PubChem CID 139250531) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 8-ethyl-4-oxo-3-prop-2-ynyl-5H-pyrano[4,3-d]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name8-ethyl-4-oxo-3-prop-2-ynyl-5H-pyrano[4,3-d]pyrimidine-2-carboxylic acid
PubChem CID139250531
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name8-ethyl-4-oxo-3-prop-2-ynyl-5H-pyrano[4,3-d]pyrimidine-2-carboxylic acid
SMILESC#CCn1c(C(=O)O)nc2c(c1=O)COC=C2CC
InChIInChI=1S/C13H12N2O4/c1-3-5-15-11(13(17)18)14-10-8(4-2)6-19-7-9(10)12(15)16/h1,6H,4-5,7H2,2H3,(H,17,18)
InChIKeyZTWLHIXRZPVOTJ-UHFFFAOYSA-N
XLogP0.86
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 8-ethyl-4-oxo-3-prop-2-ynyl-5H-pyrano[4,3-d]pyrimidine-2-carboxylic acid?
The IUPAC name of 8-ethyl-4-oxo-3-prop-2-ynyl-5H-pyrano[4,3-d]pyrimidine-2-carboxylic acid (CID 139250531) is 8-ethyl-4-oxo-3-prop-2-ynyl-5H-pyrano[4,3-d]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 8-ethyl-4-oxo-3-prop-2-ynyl-5H-pyrano[4,3-d]pyrimidine-2-carboxylic acid?
The canonical SMILES for 8-ethyl-4-oxo-3-prop-2-ynyl-5H-pyrano[4,3-d]pyrimidine-2-carboxylic acid is C#CCn1c(C(=O)O)nc2c(c1=O)COC=C2CC.
What is the InChIKey of 8-ethyl-4-oxo-3-prop-2-ynyl-5H-pyrano[4,3-d]pyrimidine-2-carboxylic acid?
The InChIKey is ZTWLHIXRZPVOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-3-5-15-11(13(17)18)14-10-8(4-2)6-19-7-9(10)12(15)16/h1,6H,4-5,7H2,2H3,(H,17,18).
What are the key properties of 8-ethyl-4-oxo-3-prop-2-ynyl-5H-pyrano[4,3-d]pyrimidine-2-carboxylic acid?
8-ethyl-4-oxo-3-prop-2-ynyl-5H-pyrano[4,3-d]pyrimidine-2-carboxylic acid has a molecular weight of 260.25 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-4-oxo-3-prop-2-ynyl-5H-pyrano[4,3-d]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 139250531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).