2-(2,6-difluorophenyl)-4-[4-(trifluoromethoxy)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

C19H11F5N4O2 — CID 118341323

IUPAC2-(2,6-difluorophenyl)-4-[4-(trifluoromethoxy)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESO=C1NCc2nc(-c3c(F)cccc3F)nc(Nc3ccc(OC(F)(F)F)cc3)c21
InChIInChI=1S/C19H11F5N4O2/c20-11-2-1-3-12(21)14(11)16-27-13-8-25-18(29)15(13)17(28-16)26-9-4-6-10(7-5-9)30-19(22,23)24/h1-7H,8H2,(H,25,29)(H,26,27,28)
InChIKeyWWMXOYZTAFJVJZ-UHFFFAOYSA-N
MW422.31 g/mol
LogP4.31
Rot. Bonds4

About 2-(2,6-difluorophenyl)-4-[4-(trifluoromethoxy)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

2-(2,6-difluorophenyl)-4-[4-(trifluoromethoxy)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 118341323) has the molecular formula C19H11F5N4O2 and a molecular weight of 422.31 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[4-(trifluoromethoxy)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-[4-(trifluoromethoxy)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
PubChem CID118341323
Molecular FormulaC19H11F5N4O2
Molecular Weight422.31 g/mol
Exact Mass422.08
IUPAC Name2-(2,6-difluorophenyl)-4-[4-(trifluoromethoxy)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESO=C1NCc2nc(-c3c(F)cccc3F)nc(Nc3ccc(OC(F)(F)F)cc3)c21
InChIInChI=1S/C19H11F5N4O2/c20-11-2-1-3-12(21)14(11)16-27-13-8-25-18(29)15(13)17(28-16)26-9-4-6-10(7-5-9)30-19(22,23)24/h1-7H,8H2,(H,25,29)(H,26,27,28)
InChIKeyWWMXOYZTAFJVJZ-UHFFFAOYSA-N
XLogP4.31
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.31
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[4-(trifluoromethoxy)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-(2,6-difluorophenyl)-4-[4-(trifluoromethoxy)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (CID 118341323) is 2-(2,6-difluorophenyl)-4-[4-(trifluoromethoxy)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[4-(trifluoromethoxy)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-[4-(trifluoromethoxy)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is O=C1NCc2nc(-c3c(F)cccc3F)nc(Nc3ccc(OC(F)(F)F)cc3)c21.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-[4-(trifluoromethoxy)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is WWMXOYZTAFJVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F5N4O2/c20-11-2-1-3-12(21)14(11)16-27-13-8-25-18(29)15(13)17(28-16)26-9-4-6-10(7-5-9)30-19(22,23)24/h1-7H,8H2,(H,25,29)(H,26,27,28).
What are the key properties of 2-(2,6-difluorophenyl)-4-[4-(trifluoromethoxy)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
2-(2,6-difluorophenyl)-4-[4-(trifluoromethoxy)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 422.31 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-[4-(trifluoromethoxy)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 118341323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).