5-(4-ethylhexyl)-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-[3-[3-(2-methoxyacetyl)-1,2-oxazol-5-yl]propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-pentyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione

C49H58F3N7O12 — CID 123161653

About 5-(4-ethylhexyl)-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-[3-[3-(2-methoxyacetyl)-1,2-oxazol-5-yl]propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-pentyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione

5-(4-ethylhexyl)-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-[3-[3-(2-methoxyacetyl)-1,2-oxazol-5-yl]propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-pentyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 123161653) has the molecular formula C49H58F3N7O12 and a molecular weight of 994.03 g/mol. Its IUPAC name is 5-(4-ethylhexyl)-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-[3-[3-(2-methoxyacetyl)-1,2-oxazol-5-yl]propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-pentyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

• Compound Name: 5-(4-ethylhexyl)-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-[3-[3-(2-methoxyacetyl)-1,2-oxazol-5-yl]propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-pentyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
• PubChem CID: 123161653
• Molecular Formula: C49H58F3N7O12
• Molecular Weight: 994.03 g/mol
• Exact Mass: 993.41
• IUPAC Name: 5-(4-ethylhexyl)-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-[3-[3-(2-methoxyacetyl)-1,2-oxazol-5-yl]propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-pentyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
• SMILES: CCC(CC)CCCc1cc(=O)oc2nc(C(C)F)[nH]c(=O)c12.CCCCCc1cc(=O)oc2nc(C(C)F)[nH]c(=O)c12.COCC(=O)c1cc(CCCc2cc(=O)oc3nc(C(C)F)[nH]c(=O)c23)on1
• InChI: InChI=1S/C18H18FN3O6.C17H23FN2O3.C14H17FN2O3/c1-9(19)16-20-17(25)15-10(6-14(24)27-18(15)21-16)4-3-5-11-7-12(22-28-11)13(23)8-26-2;1-4-11(5-2)7-6-8-12-9-13(21)23-17-14(12)16(22)19-15(20-17)10(3)18;1-3-4-5-6-9-7-10(18)20-14-11(9)13(19)16-12(17-14)8(2)15/h6-7,9H,3-5,8H2,1-2H3,(H,20,21,25);9-11H,4-8H2,1-3H3,(H,19,20,22);7-8H,3-6H2,1-2H3,(H,16,17,19)
• InChIKey: GMNPPYLQDXZTPP-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 280.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.03
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylhexyl)-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-[3-[3-(2-methoxyacetyl)-1,2-oxazol-5-yl]propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-pentyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?

The IUPAC name of 5-(4-ethylhexyl)-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-[3-[3-(2-methoxyacetyl)-1,2-oxazol-5-yl]propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-pentyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 123161653) is 5-(4-ethylhexyl)-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-[3-[3-(2-methoxyacetyl)-1,2-oxazol-5-yl]propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-pentyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

What is the SMILES notation for 5-(4-ethylhexyl)-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-[3-[3-(2-methoxyacetyl)-1,2-oxazol-5-yl]propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-pentyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?

The canonical SMILES for 5-(4-ethylhexyl)-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-[3-[3-(2-methoxyacetyl)-1,2-oxazol-5-yl]propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-pentyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CCC(CC)CCCc1cc(=O)oc2nc(C(C)F)[nH]c(=O)c12.CCCCCc1cc(=O)oc2nc(C(C)F)[nH]c(=O)c12.COCC(=O)c1cc(CCCc2cc(=O)oc3nc(C(C)F)[nH]c(=O)c23)on1.

What is the InChIKey of 5-(4-ethylhexyl)-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-[3-[3-(2-methoxyacetyl)-1,2-oxazol-5-yl]propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-pentyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?

The InChIKey is GMNPPYLQDXZTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O6.C17H23FN2O3.C14H17FN2O3/c1-9(19)16-20-17(25)15-10(6-14(24)27-18(15)21-16)4-3-5-11-7-12(22-28-11)13(23)8-26-2;1-4-11(5-2)7-6-8-12-9-13(21)23-17-14(12)16(22)19-15(20-17)10(3)18;1-3-4-5-6-9-7-10(18)20-14-11(9)13(19)16-12(17-14)8(2)15/h6-7,9H,3-5,8H2,1-2H3,(H,20,21,25);9-11H,4-8H2,1-3H3,(H,19,20,22);7-8H,3-6H2,1-2H3,(H,16,17,19).

What are the key properties of 5-(4-ethylhexyl)-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-[3-[3-(2-methoxyacetyl)-1,2-oxazol-5-yl]propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-pentyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?

5-(4-ethylhexyl)-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-[3-[3-(2-methoxyacetyl)-1,2-oxazol-5-yl]propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-pentyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 994.03 g/mol, XLogP of 8.20, 20 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-ethylhexyl)-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-[3-[3-(2-methoxyacetyl)-1,2-oxazol-5-yl]propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-pentyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 123161653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).