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

C18H20N2O4 — CID 24953854

IUPAC5-(2-cyclobutylethyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCC#CCOc1nc2oc(=O)cc(CCC3CCC3)c2c(=O)[nH]1
InChIInChI=1S/C18H20N2O4/c1-2-3-4-10-23-18-19-16(22)15-13(9-8-12-6-5-7-12)11-14(21)24-17(15)20-18/h11-12H,2,5-10H2,1H3,(H,19,20,22)
InChIKeyMGJXFBLDBRUPRX-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.40
Rot. Bonds5

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

5-(2-cyclobutylethyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 24953854) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 5-(2-cyclobutylethyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-(2-cyclobutylethyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID24953854
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name5-(2-cyclobutylethyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCC#CCOc1nc2oc(=O)cc(CCC3CCC3)c2c(=O)[nH]1
InChIInChI=1S/C18H20N2O4/c1-2-3-4-10-23-18-19-16(22)15-13(9-8-12-6-5-7-12)11-14(21)24-17(15)20-18/h11-12H,2,5-10H2,1H3,(H,19,20,22)
InChIKeyMGJXFBLDBRUPRX-UHFFFAOYSA-N
XLogP2.40
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(2-cyclobutylethyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione with MolForge

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Related Compounds

5-(3-cyclopropylpropyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 24953853
5-(3-methylbutyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 24953855
5-(2-cyclopentylethyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 24953857
5-(2-cyclopropylethyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 24954201
5-ethyl-2-hex-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 24954935
5-ethyl-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 57395377
5-ethyl-2-pent-3-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 57397203
2-(3-cyclohexylprop-2-ynoxy)-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 57400598
5-(2-cyclopentylethyl)-2-methoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 57390147
2-methoxy-5-(3-methylbutyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 57393656
5-butyl-2-methoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 57402397
5-(3-cyclopropylpropyl)-2-pentoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 57402399

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclobutylethyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-(2-cyclobutylethyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 24953854) is 5-(2-cyclobutylethyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-(2-cyclobutylethyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-(2-cyclobutylethyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CCC#CCOc1nc2oc(=O)cc(CCC3CCC3)c2c(=O)[nH]1.
What is the InChIKey of 5-(2-cyclobutylethyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is MGJXFBLDBRUPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-2-3-4-10-23-18-19-16(22)15-13(9-8-12-6-5-7-12)11-14(21)24-17(15)20-18/h11-12H,2,5-10H2,1H3,(H,19,20,22).
What are the key properties of 5-(2-cyclobutylethyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
5-(2-cyclobutylethyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 328.37 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclobutylethyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 24953854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).