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

C19H18F3N3O3S — CID 59416488

IUPAC2-(cyclobutylmethylsulfanyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione
SMILESO=C1Cc2c(nc(SCC3CCC3)n(-c3ccc(OCC(F)(F)F)cc3)c2=O)N1
InChIInChI=1S/C19H18F3N3O3S/c20-19(21,22)10-28-13-6-4-12(5-7-13)25-17(27)14-8-15(26)23-16(14)24-18(25)29-9-11-2-1-3-11/h4-7,11H,1-3,8-10H2,(H,23,26)
InChIKeyNJCUXWMCBHRQFU-UHFFFAOYSA-N
MW425.43 g/mol
LogP3.56
Rot. Bonds6

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

2-(cyclobutylmethylsulfanyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione (PubChem CID 59416488) has the molecular formula C19H18F3N3O3S and a molecular weight of 425.43 g/mol. Its IUPAC name is 2-(cyclobutylmethylsulfanyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name2-(cyclobutylmethylsulfanyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione
PubChem CID59416488
Molecular FormulaC19H18F3N3O3S
Molecular Weight425.43 g/mol
Exact Mass425.10
IUPAC Name2-(cyclobutylmethylsulfanyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione
SMILESO=C1Cc2c(nc(SCC3CCC3)n(-c3ccc(OCC(F)(F)F)cc3)c2=O)N1
InChIInChI=1S/C19H18F3N3O3S/c20-19(21,22)10-28-13-6-4-12(5-7-13)25-17(27)14-8-15(26)23-16(14)24-18(25)29-9-11-2-1-3-11/h4-7,11H,1-3,8-10H2,(H,23,26)
InChIKeyNJCUXWMCBHRQFU-UHFFFAOYSA-N
XLogP3.56
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethylsulfanyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione?
The IUPAC name of 2-(cyclobutylmethylsulfanyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione (CID 59416488) is 2-(cyclobutylmethylsulfanyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione.
What is the SMILES notation for 2-(cyclobutylmethylsulfanyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione?
The canonical SMILES for 2-(cyclobutylmethylsulfanyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione is O=C1Cc2c(nc(SCC3CCC3)n(-c3ccc(OCC(F)(F)F)cc3)c2=O)N1.
What is the InChIKey of 2-(cyclobutylmethylsulfanyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione?
The InChIKey is NJCUXWMCBHRQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O3S/c20-19(21,22)10-28-13-6-4-12(5-7-13)25-17(27)14-8-15(26)23-16(14)24-18(25)29-9-11-2-1-3-11/h4-7,11H,1-3,8-10H2,(H,23,26).
What are the key properties of 2-(cyclobutylmethylsulfanyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione?
2-(cyclobutylmethylsulfanyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione has a molecular weight of 425.43 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethylsulfanyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione is sourced from PubChem (CID 59416488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).