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

C21H18F2N4O2 — CID 118347772

IUPAC2-(2,6-difluorophenyl)-4-(4-propan-2-yloxyanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESCC(C)Oc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1
InChIInChI=1S/C21H18F2N4O2/c1-11(2)29-13-8-6-12(7-9-13)25-20-18-16(10-24-21(18)28)26-19(27-20)17-14(22)4-3-5-15(17)23/h3-9,11H,10H2,1-2H3,(H,24,28)(H,25,26,27)
InChIKeyNIRJXFXHZXGVDI-UHFFFAOYSA-N
MW396.40 g/mol
LogP4.20
Rot. Bonds5

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

2-(2,6-difluorophenyl)-4-(4-propan-2-yloxyanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 118347772) has the molecular formula C21H18F2N4O2 and a molecular weight of 396.40 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-(4-propan-2-yloxyanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-(4-propan-2-yloxyanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
PubChem CID118347772
Molecular FormulaC21H18F2N4O2
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name2-(2,6-difluorophenyl)-4-(4-propan-2-yloxyanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESCC(C)Oc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1
InChIInChI=1S/C21H18F2N4O2/c1-11(2)29-13-8-6-12(7-9-13)25-20-18-16(10-24-21(18)28)26-19(27-20)17-14(22)4-3-5-15(17)23/h3-9,11H,10H2,1-2H3,(H,24,28)(H,25,26,27)
InChIKeyNIRJXFXHZXGVDI-UHFFFAOYSA-N
XLogP4.20
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 54.20
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-propan-2-yloxyanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-(2,6-difluorophenyl)-4-(4-propan-2-yloxyanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (CID 118347772) is 2-(2,6-difluorophenyl)-4-(4-propan-2-yloxyanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-(4-propan-2-yloxyanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-(4-propan-2-yloxyanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is CC(C)Oc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-(4-propan-2-yloxyanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is NIRJXFXHZXGVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O2/c1-11(2)29-13-8-6-12(7-9-13)25-20-18-16(10-24-21(18)28)26-19(27-20)17-14(22)4-3-5-15(17)23/h3-9,11H,10H2,1-2H3,(H,24,28)(H,25,26,27).
What are the key properties of 2-(2,6-difluorophenyl)-4-(4-propan-2-yloxyanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
2-(2,6-difluorophenyl)-4-(4-propan-2-yloxyanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 396.40 g/mol, XLogP of 4.20, 5 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-propan-2-yloxyanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 118347772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).