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

C16H10F7N3O4 — CID 59416299

IUPAC3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2-(2,2,2-trifluoroethoxy)-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione
SMILESO=C1Cc2c(nc(OCC(F)(F)F)n(-c3ccc(OCC(F)(F)F)c(F)c3)c2=O)N1
InChIInChI=1S/C16H10F7N3O4/c17-9-3-7(1-2-10(9)29-5-15(18,19)20)26-13(28)8-4-11(27)24-12(8)25-14(26)30-6-16(21,22)23/h1-3H,4-6H2,(H,24,27)
InChIKeyVOCUTWXKMZLZDQ-UHFFFAOYSA-N
MW441.26 g/mol
LogP2.75
Rot. Bonds5

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

3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2-(2,2,2-trifluoroethoxy)-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione (PubChem CID 59416299) has the molecular formula C16H10F7N3O4 and a molecular weight of 441.26 g/mol. Its IUPAC name is 3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2-(2,2,2-trifluoroethoxy)-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2-(2,2,2-trifluoroethoxy)-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione
PubChem CID59416299
Molecular FormulaC16H10F7N3O4
Molecular Weight441.26 g/mol
Exact Mass441.06
IUPAC Name3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2-(2,2,2-trifluoroethoxy)-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione
SMILESO=C1Cc2c(nc(OCC(F)(F)F)n(-c3ccc(OCC(F)(F)F)c(F)c3)c2=O)N1
InChIInChI=1S/C16H10F7N3O4/c17-9-3-7(1-2-10(9)29-5-15(18,19)20)26-13(28)8-4-11(27)24-12(8)25-14(26)30-6-16(21,22)23/h1-3H,4-6H2,(H,24,27)
InChIKeyVOCUTWXKMZLZDQ-UHFFFAOYSA-N
XLogP2.75
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.26
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2-(2,2,2-trifluoroethoxy)-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione?
The IUPAC name of 3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2-(2,2,2-trifluoroethoxy)-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione (CID 59416299) is 3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2-(2,2,2-trifluoroethoxy)-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione.
What is the SMILES notation for 3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2-(2,2,2-trifluoroethoxy)-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione?
The canonical SMILES for 3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2-(2,2,2-trifluoroethoxy)-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione is O=C1Cc2c(nc(OCC(F)(F)F)n(-c3ccc(OCC(F)(F)F)c(F)c3)c2=O)N1.
What is the InChIKey of 3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2-(2,2,2-trifluoroethoxy)-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione?
The InChIKey is VOCUTWXKMZLZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F7N3O4/c17-9-3-7(1-2-10(9)29-5-15(18,19)20)26-13(28)8-4-11(27)24-12(8)25-14(26)30-6-16(21,22)23/h1-3H,4-6H2,(H,24,27).
What are the key properties of 3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2-(2,2,2-trifluoroethoxy)-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione?
3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2-(2,2,2-trifluoroethoxy)-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione has a molecular weight of 441.26 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2-(2,2,2-trifluoroethoxy)-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione is sourced from PubChem (CID 59416299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).