2-(2,2,3,3,3-pentafluoropropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione

C17H11F8N3O4 — CID 59416313

IUPAC2-(2,2,3,3,3-pentafluoropropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione
SMILESO=C1Cc2c(nc(OCC(F)(F)C(F)(F)F)n(-c3ccc(OCC(F)(F)F)cc3)c2=O)N1
InChIInChI=1S/C17H11F8N3O4/c18-15(19,17(23,24)25)6-32-14-27-12-10(5-11(29)26-12)13(30)28(14)8-1-3-9(4-2-8)31-7-16(20,21)22/h1-4H,5-7H2,(H,26,29)
InChIKeyNGUQGJZXDBRNOL-UHFFFAOYSA-N
MW473.28 g/mol
LogP3.24
Rot. Bonds6

About 2-(2,2,3,3,3-pentafluoropropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione

2-(2,2,3,3,3-pentafluoropropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione (PubChem CID 59416313) has the molecular formula C17H11F8N3O4 and a molecular weight of 473.28 g/mol. Its IUPAC name is 2-(2,2,3,3,3-pentafluoropropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name2-(2,2,3,3,3-pentafluoropropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione
PubChem CID59416313
Molecular FormulaC17H11F8N3O4
Molecular Weight473.28 g/mol
Exact Mass473.06
IUPAC Name2-(2,2,3,3,3-pentafluoropropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione
SMILESO=C1Cc2c(nc(OCC(F)(F)C(F)(F)F)n(-c3ccc(OCC(F)(F)F)cc3)c2=O)N1
InChIInChI=1S/C17H11F8N3O4/c18-15(19,17(23,24)25)6-32-14-27-12-10(5-11(29)26-12)13(30)28(14)8-1-3-9(4-2-8)31-7-16(20,21)22/h1-4H,5-7H2,(H,26,29)
InChIKeyNGUQGJZXDBRNOL-UHFFFAOYSA-N
XLogP3.24
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.28
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3,3-pentafluoropropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione?
The IUPAC name of 2-(2,2,3,3,3-pentafluoropropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione (CID 59416313) is 2-(2,2,3,3,3-pentafluoropropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione.
What is the SMILES notation for 2-(2,2,3,3,3-pentafluoropropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione?
The canonical SMILES for 2-(2,2,3,3,3-pentafluoropropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione is O=C1Cc2c(nc(OCC(F)(F)C(F)(F)F)n(-c3ccc(OCC(F)(F)F)cc3)c2=O)N1.
What is the InChIKey of 2-(2,2,3,3,3-pentafluoropropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione?
The InChIKey is NGUQGJZXDBRNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F8N3O4/c18-15(19,17(23,24)25)6-32-14-27-12-10(5-11(29)26-12)13(30)28(14)8-1-3-9(4-2-8)31-7-16(20,21)22/h1-4H,5-7H2,(H,26,29).
What are the key properties of 2-(2,2,3,3,3-pentafluoropropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione?
2-(2,2,3,3,3-pentafluoropropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione has a molecular weight of 473.28 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3,3-pentafluoropropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione is sourced from PubChem (CID 59416313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).