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

C21H16F3N3O3S — CID 59416202

IUPAC2-benzylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione
SMILESO=C1Cc2c(nc(SCc3ccccc3)n(-c3ccc(OCC(F)(F)F)cc3)c2=O)N1
InChIInChI=1S/C21H16F3N3O3S/c22-21(23,24)12-30-15-8-6-14(7-9-15)27-19(29)16-10-17(28)25-18(16)26-20(27)31-11-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,25,28)
InChIKeyXYKLGPVYBURVPR-UHFFFAOYSA-N
MW447.44 g/mol
LogP3.96
Rot. Bonds6

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

2-benzylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione (PubChem CID 59416202) has the molecular formula C21H16F3N3O3S and a molecular weight of 447.44 g/mol. Its IUPAC name is 2-benzylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name2-benzylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione
PubChem CID59416202
Molecular FormulaC21H16F3N3O3S
Molecular Weight447.44 g/mol
Exact Mass447.09
IUPAC Name2-benzylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione
SMILESO=C1Cc2c(nc(SCc3ccccc3)n(-c3ccc(OCC(F)(F)F)cc3)c2=O)N1
InChIInChI=1S/C21H16F3N3O3S/c22-21(23,24)12-30-15-8-6-14(7-9-15)27-19(29)16-10-17(28)25-18(16)26-20(27)31-11-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,25,28)
InChIKeyXYKLGPVYBURVPR-UHFFFAOYSA-N
XLogP3.96
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione?
The IUPAC name of 2-benzylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione (CID 59416202) is 2-benzylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione.
What is the SMILES notation for 2-benzylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione?
The canonical SMILES for 2-benzylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione is O=C1Cc2c(nc(SCc3ccccc3)n(-c3ccc(OCC(F)(F)F)cc3)c2=O)N1.
What is the InChIKey of 2-benzylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione?
The InChIKey is XYKLGPVYBURVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O3S/c22-21(23,24)12-30-15-8-6-14(7-9-15)27-19(29)16-10-17(28)25-18(16)26-20(27)31-11-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,25,28).
What are the key properties of 2-benzylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione?
2-benzylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione has a molecular weight of 447.44 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione is sourced from PubChem (CID 59416202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).