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

C17H20N2O4 — CID 24953855

IUPAC5-(3-methylbutyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCC#CCOc1nc2oc(=O)cc(CCC(C)C)c2c(=O)[nH]1
InChIInChI=1S/C17H20N2O4/c1-4-5-6-9-22-17-18-15(21)14-12(8-7-11(2)3)10-13(20)23-16(14)19-17/h10-11H,4,7-9H2,1-3H3,(H,18,19,21)
InChIKeyGDZCWEUOFZPQMY-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.26
Rot. Bonds5

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

5-(3-methylbutyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 24953855) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 5-(3-methylbutyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-(3-methylbutyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID24953855
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name5-(3-methylbutyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCC#CCOc1nc2oc(=O)cc(CCC(C)C)c2c(=O)[nH]1
InChIInChI=1S/C17H20N2O4/c1-4-5-6-9-22-17-18-15(21)14-12(8-7-11(2)3)10-13(20)23-16(14)19-17/h10-11H,4,7-9H2,1-3H3,(H,18,19,21)
InChIKeyGDZCWEUOFZPQMY-UHFFFAOYSA-N
XLogP2.26
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

2-but-2-ynoxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 15605359
5-(3-cyclopropylpropyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 24953853
5-(2-cyclobutylethyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 24953854
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-(5-hydroxypent-2-ynoxy)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 24954572
5-ethyl-2-hex-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 24954935
5-ethyl-2-(4-hydroxybut-2-ynoxy)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 57390149
5-ethyl-2-prop-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 57391932
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-cyclopropylprop-2-ynoxy)-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 57398906

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbutyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-(3-methylbutyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 24953855) is 5-(3-methylbutyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-(3-methylbutyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-(3-methylbutyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CCC#CCOc1nc2oc(=O)cc(CCC(C)C)c2c(=O)[nH]1.
What is the InChIKey of 5-(3-methylbutyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is GDZCWEUOFZPQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-4-5-6-9-22-17-18-15(21)14-12(8-7-11(2)3)10-13(20)23-16(14)19-17/h10-11H,4,7-9H2,1-3H3,(H,18,19,21).
What are the key properties of 5-(3-methylbutyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
5-(3-methylbutyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 316.36 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbutyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 24953855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).