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

C13H12N2O4 — CID 15605359

IUPAC2-but-2-ynoxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCC#CCOc1nc2oc(=O)cc(CC)c2c(=O)[nH]1
InChIInChI=1S/C13H12N2O4/c1-3-5-6-18-13-14-11(17)10-8(4-2)7-9(16)19-12(10)15-13/h7H,4,6H2,1-2H3,(H,14,15,17)
InChIKeySIMAEWABHAJDED-UHFFFAOYSA-N
MW260.25 g/mol
LogP0.84
Rot. Bonds3

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

2-but-2-ynoxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 15605359) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 2-but-2-ynoxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name2-but-2-ynoxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID15605359
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name2-but-2-ynoxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCC#CCOc1nc2oc(=O)cc(CC)c2c(=O)[nH]1
InChIInChI=1S/C13H12N2O4/c1-3-5-6-18-13-14-11(17)10-8(4-2)7-9(16)19-12(10)15-13/h7H,4,6H2,1-2H3,(H,14,15,17)
InChIKeySIMAEWABHAJDED-UHFFFAOYSA-N
XLogP0.84
TPSA85.19 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 ≤ 50.84
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 2-but-2-ynoxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 2-but-2-ynoxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 15605359) is 2-but-2-ynoxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 2-but-2-ynoxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 2-but-2-ynoxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CC#CCOc1nc2oc(=O)cc(CC)c2c(=O)[nH]1.
What is the InChIKey of 2-but-2-ynoxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is SIMAEWABHAJDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-3-5-6-18-13-14-11(17)10-8(4-2)7-9(16)19-12(10)15-13/h7H,4,6H2,1-2H3,(H,14,15,17).
What are the key properties of 2-but-2-ynoxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
2-but-2-ynoxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 260.25 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-ynoxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 15605359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).