5-(4-phenylbut-3-ynyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione

C17H12N2O4 — CID 59304596

IUPAC5-(4-phenylbut-3-ynyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
SMILESO=c1[nH]c(=O)c2c(CCC#Cc3ccccc3)cc(=O)oc2[nH]1
InChIInChI=1S/C17H12N2O4/c20-13-10-12(9-5-4-8-11-6-2-1-3-7-11)14-15(21)18-17(22)19-16(14)23-13/h1-3,6-7,10H,5,9H2,(H2,18,19,21,22)
InChIKeyJUWIFORXWXKMHB-UHFFFAOYSA-N
MW308.29 g/mol
LogP1.15
Rot. Bonds2

About 5-(4-phenylbut-3-ynyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione

5-(4-phenylbut-3-ynyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione (PubChem CID 59304596) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is 5-(4-phenylbut-3-ynyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name5-(4-phenylbut-3-ynyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
PubChem CID59304596
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC Name5-(4-phenylbut-3-ynyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
SMILESO=c1[nH]c(=O)c2c(CCC#Cc3ccccc3)cc(=O)oc2[nH]1
InChIInChI=1S/C17H12N2O4/c20-13-10-12(9-5-4-8-11-6-2-1-3-7-11)14-15(21)18-17(22)19-16(14)23-13/h1-3,6-7,10H,5,9H2,(H2,18,19,21,22)
InChIKeyJUWIFORXWXKMHB-UHFFFAOYSA-N
XLogP1.15
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-phenylbut-3-ynyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
The IUPAC name of 5-(4-phenylbut-3-ynyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione (CID 59304596) is 5-(4-phenylbut-3-ynyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 5-(4-phenylbut-3-ynyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 5-(4-phenylbut-3-ynyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione is O=c1[nH]c(=O)c2c(CCC#Cc3ccccc3)cc(=O)oc2[nH]1.
What is the InChIKey of 5-(4-phenylbut-3-ynyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
The InChIKey is JUWIFORXWXKMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4/c20-13-10-12(9-5-4-8-11-6-2-1-3-7-11)14-15(21)18-17(22)19-16(14)23-13/h1-3,6-7,10H,5,9H2,(H2,18,19,21,22).
What are the key properties of 5-(4-phenylbut-3-ynyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
5-(4-phenylbut-3-ynyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione has a molecular weight of 308.29 g/mol, XLogP of 1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-phenylbut-3-ynyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 59304596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).