5-ethyl-6-(2-phenylethynyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione

C17H12N2O4 — CID 59304664

IUPAC5-ethyl-6-(2-phenylethynyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
SMILESCCc1c(C#Cc2ccccc2)c(=O)oc2[nH]c(=O)[nH]c(=O)c12
InChIInChI=1S/C17H12N2O4/c1-2-11-12(9-8-10-6-4-3-5-7-10)16(21)23-15-13(11)14(20)18-17(22)19-15/h3-7H,2H2,1H3,(H2,18,19,20,22)
InChIKeyBKKDWOLVPCTZDT-UHFFFAOYSA-N
MW308.29 g/mol
LogP1.13
Rot. Bonds1

About 5-ethyl-6-(2-phenylethynyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione

5-ethyl-6-(2-phenylethynyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione (PubChem CID 59304664) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is 5-ethyl-6-(2-phenylethynyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name5-ethyl-6-(2-phenylethynyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
PubChem CID59304664
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC Name5-ethyl-6-(2-phenylethynyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
SMILESCCc1c(C#Cc2ccccc2)c(=O)oc2[nH]c(=O)[nH]c(=O)c12
InChIInChI=1S/C17H12N2O4/c1-2-11-12(9-8-10-6-4-3-5-7-10)16(21)23-15-13(11)14(20)18-17(22)19-15/h3-7H,2H2,1H3,(H2,18,19,20,22)
InChIKeyBKKDWOLVPCTZDT-UHFFFAOYSA-N
XLogP1.13
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.13
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-ethyl-6-(2-phenylethynyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
The IUPAC name of 5-ethyl-6-(2-phenylethynyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione (CID 59304664) is 5-ethyl-6-(2-phenylethynyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 5-ethyl-6-(2-phenylethynyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 5-ethyl-6-(2-phenylethynyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione is CCc1c(C#Cc2ccccc2)c(=O)oc2[nH]c(=O)[nH]c(=O)c12.
What is the InChIKey of 5-ethyl-6-(2-phenylethynyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
The InChIKey is BKKDWOLVPCTZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4/c1-2-11-12(9-8-10-6-4-3-5-7-10)16(21)23-15-13(11)14(20)18-17(22)19-15/h3-7H,2H2,1H3,(H2,18,19,20,22).
What are the key properties of 5-ethyl-6-(2-phenylethynyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
5-ethyl-6-(2-phenylethynyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione has a molecular weight of 308.29 g/mol, XLogP of 1.13, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-(2-phenylethynyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 59304664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).