4-[4-(trifluoromethoxy)phenyl]-1,3,4,7-tetrahydrofuro[3,4-d]pyrimidine-2,5-dione

C13H9F3N2O4 — CID 3230422

IUPAC4-[4-(trifluoromethoxy)phenyl]-1,3,4,7-tetrahydrofuro[3,4-d]pyrimidine-2,5-dione
SMILESO=C1NC2=C(C(=O)OC2)C(c2ccc(OC(F)(F)F)cc2)N1
InChIInChI=1S/C13H9F3N2O4/c14-13(15,16)22-7-3-1-6(2-4-7)10-9-8(5-21-11(9)19)17-12(20)18-10/h1-4,10H,5H2,(H2,17,18,20)
InChIKeyLCLDUCOWPFZKPL-UHFFFAOYSA-N
MW314.22 g/mol
LogP1.75
Rot. Bonds2

About 4-[4-(trifluoromethoxy)phenyl]-1,3,4,7-tetrahydrofuro[3,4-d]pyrimidine-2,5-dione

4-[4-(trifluoromethoxy)phenyl]-1,3,4,7-tetrahydrofuro[3,4-d]pyrimidine-2,5-dione (PubChem CID 3230422) has the molecular formula C13H9F3N2O4 and a molecular weight of 314.22 g/mol. Its IUPAC name is 4-[4-(trifluoromethoxy)phenyl]-1,3,4,7-tetrahydrofuro[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name4-[4-(trifluoromethoxy)phenyl]-1,3,4,7-tetrahydrofuro[3,4-d]pyrimidine-2,5-dione
PubChem CID3230422
Molecular FormulaC13H9F3N2O4
Molecular Weight314.22 g/mol
Exact Mass314.05
IUPAC Name4-[4-(trifluoromethoxy)phenyl]-1,3,4,7-tetrahydrofuro[3,4-d]pyrimidine-2,5-dione
SMILESO=C1NC2=C(C(=O)OC2)C(c2ccc(OC(F)(F)F)cc2)N1
InChIInChI=1S/C13H9F3N2O4/c14-13(15,16)22-7-3-1-6(2-4-7)10-9-8(5-21-11(9)19)17-12(20)18-10/h1-4,10H,5H2,(H2,17,18,20)
InChIKeyLCLDUCOWPFZKPL-UHFFFAOYSA-N
XLogP1.75
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethoxy)phenyl]-1,3,4,7-tetrahydrofuro[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of 4-[4-(trifluoromethoxy)phenyl]-1,3,4,7-tetrahydrofuro[3,4-d]pyrimidine-2,5-dione (CID 3230422) is 4-[4-(trifluoromethoxy)phenyl]-1,3,4,7-tetrahydrofuro[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for 4-[4-(trifluoromethoxy)phenyl]-1,3,4,7-tetrahydrofuro[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for 4-[4-(trifluoromethoxy)phenyl]-1,3,4,7-tetrahydrofuro[3,4-d]pyrimidine-2,5-dione is O=C1NC2=C(C(=O)OC2)C(c2ccc(OC(F)(F)F)cc2)N1.
What is the InChIKey of 4-[4-(trifluoromethoxy)phenyl]-1,3,4,7-tetrahydrofuro[3,4-d]pyrimidine-2,5-dione?
The InChIKey is LCLDUCOWPFZKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O4/c14-13(15,16)22-7-3-1-6(2-4-7)10-9-8(5-21-11(9)19)17-12(20)18-10/h1-4,10H,5H2,(H2,17,18,20).
What are the key properties of 4-[4-(trifluoromethoxy)phenyl]-1,3,4,7-tetrahydrofuro[3,4-d]pyrimidine-2,5-dione?
4-[4-(trifluoromethoxy)phenyl]-1,3,4,7-tetrahydrofuro[3,4-d]pyrimidine-2,5-dione has a molecular weight of 314.22 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethoxy)phenyl]-1,3,4,7-tetrahydrofuro[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 3230422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).