5-but-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

C28H20N4O8 — CID 159450744

About 5-but-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

5-but-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 159450744) has the molecular formula C28H20N4O8 and a molecular weight of 540.49 g/mol. Its IUPAC name is 5-but-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.

Molecular Properties

• Compound Name: 5-but-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: 159450744
• Molecular Formula: C28H20N4O8
• Molecular Weight: 540.49 g/mol
• Exact Mass: 540.13
• IUPAC Name: 5-but-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
• SMILES: C#CCCc1cc(=O)oc2[nH]c(=O)[nH]c(=O)c12.O=c1[nH]c(=O)c2c(CCC#Cc3ccccc3)cc(=O)oc2[nH]1
• InChI: InChI=1S/C17H12N2O4.C11H8N2O4/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;1-2-3-4-6-5-7(14)17-10-8(6)9(15)12-11(16)13-10/h1-3,6-7,10H,5,9H2,(H2,18,19,21,22);1,5H,3-4H2,(H2,12,13,15,16)
• InChIKey: LTINTHOTPMRJCD-UHFFFAOYSA-N
• XLogP: 0.89
• TPSA: 191.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.49
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-but-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?

The IUPAC name of 5-but-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 (CID 159450744) is 5-but-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.

What is the SMILES notation for 5-but-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?

The canonical SMILES for 5-but-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 is C#CCCc1cc(=O)oc2[nH]c(=O)[nH]c(=O)c12.O=c1[nH]c(=O)c2c(CCC#Cc3ccccc3)cc(=O)oc2[nH]1.

What is the InChIKey of 5-but-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?

The InChIKey is LTINTHOTPMRJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4.C11H8N2O4/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;1-2-3-4-6-5-7(14)17-10-8(6)9(15)12-11(16)13-10/h1-3,6-7,10H,5,9H2,(H2,18,19,21,22);1,5H,3-4H2,(H2,12,13,15,16).

What are the key properties of 5-but-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?

5-but-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 540.49 g/mol, XLogP of 0.89, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-but-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 is sourced from PubChem (CID 159450744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).