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

C19H13FN2O4 — CID 143332930

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

5-[2-(cyclobutadienyl)ethyl]-6-(4-fluorophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione (PubChem CID 143332930) has the molecular formula C19H13FN2O4 and a molecular weight of 352.32 g/mol. Its IUPAC name is 5-[2-(cyclobutadienyl)ethyl]-6-(4-fluorophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

• Compound Name: 5-[2-(cyclobutadienyl)ethyl]-6-(4-fluorophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
• PubChem CID: 143332930
• Molecular Formula: C19H13FN2O4
• Molecular Weight: 352.32 g/mol
• Exact Mass: 352.09
• IUPAC Name: 5-[2-(cyclobutadienyl)ethyl]-6-(4-fluorophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
• SMILES: O=c1[nH]c(=O)c2c(CCC3=CC=C3)c(-c3ccc(F)cc3)c(=O)oc2[nH]1
• InChI: InChI=1S/C19H13FN2O4/c20-12-7-5-11(6-8-12)14-13(9-4-10-2-1-3-10)15-16(23)21-19(25)22-17(15)26-18(14)24/h1-3,5-8H,4,9H2,(H2,21,22,23,25)
• InChIKey: KQXSSIMFWLQYEO-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 95.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.32
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclobutadienyl)ethyl]-6-(4-fluorophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?

The IUPAC name of 5-[2-(cyclobutadienyl)ethyl]-6-(4-fluorophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione (CID 143332930) is 5-[2-(cyclobutadienyl)ethyl]-6-(4-fluorophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione.

What is the SMILES notation for 5-[2-(cyclobutadienyl)ethyl]-6-(4-fluorophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?

The canonical SMILES for 5-[2-(cyclobutadienyl)ethyl]-6-(4-fluorophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione is O=c1[nH]c(=O)c2c(CCC3=CC=C3)c(-c3ccc(F)cc3)c(=O)oc2[nH]1.

What is the InChIKey of 5-[2-(cyclobutadienyl)ethyl]-6-(4-fluorophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?

The InChIKey is KQXSSIMFWLQYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN2O4/c20-12-7-5-11(6-8-12)14-13(9-4-10-2-1-3-10)15-16(23)21-19(25)22-17(15)26-18(14)24/h1-3,5-8H,4,9H2,(H2,21,22,23,25).

What are the key properties of 5-[2-(cyclobutadienyl)ethyl]-6-(4-fluorophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?

5-[2-(cyclobutadienyl)ethyl]-6-(4-fluorophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione has a molecular weight of 352.32 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(cyclobutadienyl)ethyl]-6-(4-fluorophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 143332930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).