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

C19H22N2O4 — CID 24953857

IUPAC5-(2-cyclopentylethyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCC#CCOc1nc2oc(=O)cc(CCC3CCCC3)c2c(=O)[nH]1
InChIInChI=1S/C19H22N2O4/c1-2-3-6-11-24-19-20-17(23)16-14(10-9-13-7-4-5-8-13)12-15(22)25-18(16)21-19/h12-13H,2,4-5,7-11H2,1H3,(H,20,21,23)
InChIKeyAKNPQHAANMCYGO-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.79
Rot. Bonds5

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

5-(2-cyclopentylethyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 24953857) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is 5-(2-cyclopentylethyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-(2-cyclopentylethyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID24953857
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name5-(2-cyclopentylethyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCC#CCOc1nc2oc(=O)cc(CCC3CCCC3)c2c(=O)[nH]1
InChIInChI=1S/C19H22N2O4/c1-2-3-6-11-24-19-20-17(23)16-14(10-9-13-7-4-5-8-13)12-15(22)25-18(16)21-19/h12-13H,2,4-5,7-11H2,1H3,(H,20,21,23)
InChIKeyAKNPQHAANMCYGO-UHFFFAOYSA-N
XLogP2.79
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.79
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 5-(2-cyclopentylethyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-(2-cyclopentylethyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 24953857) is 5-(2-cyclopentylethyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-(2-cyclopentylethyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-(2-cyclopentylethyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CCC#CCOc1nc2oc(=O)cc(CCC3CCCC3)c2c(=O)[nH]1.
What is the InChIKey of 5-(2-cyclopentylethyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is AKNPQHAANMCYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-2-3-6-11-24-19-20-17(23)16-14(10-9-13-7-4-5-8-13)12-15(22)25-18(16)21-19/h12-13H,2,4-5,7-11H2,1H3,(H,20,21,23).
What are the key properties of 5-(2-cyclopentylethyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
5-(2-cyclopentylethyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 342.40 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclopentylethyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 24953857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).