1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine-2,4-dione

C15H11F13N2O5 — CID 575916

About 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine-2,4-dione

1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine-2,4-dione (PubChem CID 575916) has the molecular formula C15H11F13N2O5 and a molecular weight of 546.24 g/mol. Its IUPAC name is 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine-2,4-dione
• PubChem CID: 575916
• Molecular Formula: C15H11F13N2O5
• Molecular Weight: 546.24 g/mol
• Exact Mass: 546.05
• IUPAC Name: 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine-2,4-dione
• SMILES: O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C15H11F13N2O5/c16-10(17,11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28)4-2-30(9(34)29-8(4)33)7-1-5(32)6(3-31)35-7/h2,5-7,31-32H,1,3H2,(H,29,33,34)
• InChIKey: JJXLHDOGDUREHR-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 104.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.24
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine-2,4-dione?

The IUPAC name of 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine-2,4-dione (CID 575916) is 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine-2,4-dione.

What is the SMILES notation for 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine-2,4-dione?

The canonical SMILES for 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine-2,4-dione is O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine-2,4-dione?

The InChIKey is JJXLHDOGDUREHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F13N2O5/c16-10(17,11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28)4-2-30(9(34)29-8(4)33)7-1-5(32)6(3-31)35-7/h2,5-7,31-32H,1,3H2,(H,29,33,34).

What are the key properties of 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine-2,4-dione?

1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine-2,4-dione has a molecular weight of 546.24 g/mol, XLogP of 2.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine-2,4-dione is sourced from PubChem (CID 575916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).