5,5-difluoro-7H-pyrrolo[2,3-d]pyrimidin-6-one

C6H3F2N3O — CID 126970396

IUPAC5,5-difluoro-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESO=C1Nc2ncncc2C1(F)F
InChIInChI=1S/C6H3F2N3O/c7-6(8)3-1-9-2-10-4(3)11-5(6)12/h1-2H,(H,9,10,11,12)
InChIKeyHSKAJHFUWPMFKC-UHFFFAOYSA-N
MW171.11 g/mol
LogP0.52
Rot. Bonds

About 5,5-difluoro-7H-pyrrolo[2,3-d]pyrimidin-6-one

5,5-difluoro-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 126970396) has the molecular formula C6H3F2N3O and a molecular weight of 171.11 g/mol. Its IUPAC name is 5,5-difluoro-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name5,5-difluoro-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID126970396
Molecular FormulaC6H3F2N3O
Molecular Weight171.11 g/mol
Exact Mass171.02
IUPAC Name5,5-difluoro-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESO=C1Nc2ncncc2C1(F)F
InChIInChI=1S/C6H3F2N3O/c7-6(8)3-1-9-2-10-4(3)11-5(6)12/h1-2H,(H,9,10,11,12)
InChIKeyHSKAJHFUWPMFKC-UHFFFAOYSA-N
XLogP0.52
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.11
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 5,5-difluoro-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 126970396) is 5,5-difluoro-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 5,5-difluoro-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 5,5-difluoro-7H-pyrrolo[2,3-d]pyrimidin-6-one is O=C1Nc2ncncc2C1(F)F.
What is the InChIKey of 5,5-difluoro-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is HSKAJHFUWPMFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F2N3O/c7-6(8)3-1-9-2-10-4(3)11-5(6)12/h1-2H,(H,9,10,11,12).
What are the key properties of 5,5-difluoro-7H-pyrrolo[2,3-d]pyrimidin-6-one?
5,5-difluoro-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 171.11 g/mol, XLogP of 0.52, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 126970396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).