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

C14H14N2O4 — CID 57397203

IUPAC5-ethyl-2-pent-3-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCC#CCCOc1nc2oc(=O)cc(CC)c2c(=O)[nH]1
InChIInChI=1S/C14H14N2O4/c1-3-5-6-7-19-14-15-12(18)11-9(4-2)8-10(17)20-13(11)16-14/h8H,4,6-7H2,1-2H3,(H,15,16,18)
InChIKeyLLHAGECUUOHXBV-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.23
Rot. Bonds4

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

5-ethyl-2-pent-3-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 57397203) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 5-ethyl-2-pent-3-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-ethyl-2-pent-3-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID57397203
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name5-ethyl-2-pent-3-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCC#CCCOc1nc2oc(=O)cc(CC)c2c(=O)[nH]1
InChIInChI=1S/C14H14N2O4/c1-3-5-6-7-19-14-15-12(18)11-9(4-2)8-10(17)20-13(11)16-14/h8H,4,6-7H2,1-2H3,(H,15,16,18)
InChIKeyLLHAGECUUOHXBV-UHFFFAOYSA-N
XLogP1.23
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-pent-3-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-ethyl-2-pent-3-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 57397203) is 5-ethyl-2-pent-3-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-ethyl-2-pent-3-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-ethyl-2-pent-3-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CC#CCCOc1nc2oc(=O)cc(CC)c2c(=O)[nH]1.
What is the InChIKey of 5-ethyl-2-pent-3-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is LLHAGECUUOHXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-3-5-6-7-19-14-15-12(18)11-9(4-2)8-10(17)20-13(11)16-14/h8H,4,6-7H2,1-2H3,(H,15,16,18).
What are the key properties of 5-ethyl-2-pent-3-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
5-ethyl-2-pent-3-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 274.28 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-pent-3-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 57397203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).