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

C9H9F2N3O — CID 122543789

IUPAC5,6-difluoro-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESCC(C)n1cc2c(F)c(F)[nH]c2nc1=O
InChIInChI=1S/C9H9F2N3O/c1-4(2)14-3-5-6(10)7(11)12-8(5)13-9(14)15/h3-4H,1-2H3,(H,12,13,15)
InChIKeyHOOLBYIKSNLCEW-UHFFFAOYSA-N
MW213.19 g/mol
LogP1.58
Rot. Bonds1

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

5,6-difluoro-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 122543789) has the molecular formula C9H9F2N3O and a molecular weight of 213.19 g/mol. Its IUPAC name is 5,6-difluoro-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name5,6-difluoro-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-one
PubChem CID122543789
Molecular FormulaC9H9F2N3O
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name5,6-difluoro-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESCC(C)n1cc2c(F)c(F)[nH]c2nc1=O
InChIInChI=1S/C9H9F2N3O/c1-4(2)14-3-5-6(10)7(11)12-8(5)13-9(14)15/h3-4H,1-2H3,(H,12,13,15)
InChIKeyHOOLBYIKSNLCEW-UHFFFAOYSA-N
XLogP1.58
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-fluoro-5-methyl-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 122543788
5-fluoro-3-propan-2-yl-8H-pyrido[2,3-d]pyrimidine-2,7-dione
CID 122543623
5-ethyl-4-(methylamino)-1-propan-2-ylpyrimidin-2-one
CID 164872350
4-amino-5-chloro-1-propan-2-ylpyrimidin-2-one
CID 167120999
5-methyl-1-propan-2-ylpyrimidin-2-one
CID 58336934
5-(4-fluorophenyl)-1-propan-2-ylpyrimidine-2,4-dione
CID 175852243
3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 118004808
6-fluoro-3-methyl-8H-pteridine-2,7-dione
CID 118005417
3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-fluoro-6-methyl-8H-pyrido[2,3-d]pyrimidine-2,5-dione
CID 118004796
4-amino-5-[(E)-3-aminoprop-1-enyl]-1-propan-2-ylpyrimidin-2-one
CID 118067941
3-(4-fluorophenyl)-2-(6-oxo-1-propan-2-yl-3-pyridinyl)-5H-pyrido[2,3-b]pyrazin-8-one
CID 154656998
2-oxo-1-propan-2-yl-4-(1H-pyrrol-3-yl)pyrimidine-5-carboxylic acid
CID 137017253

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The IUPAC name of 5,6-difluoro-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 122543789) is 5,6-difluoro-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 5,6-difluoro-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 5,6-difluoro-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-one is CC(C)n1cc2c(F)c(F)[nH]c2nc1=O.
What is the InChIKey of 5,6-difluoro-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The InChIKey is HOOLBYIKSNLCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2N3O/c1-4(2)14-3-5-6(10)7(11)12-8(5)13-9(14)15/h3-4H,1-2H3,(H,12,13,15).
What are the key properties of 5,6-difluoro-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-one?
5,6-difluoro-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 213.19 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 122543789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).