5-fluoro-3-(pyrimidin-2-ylamino)pentan-2-one

C9H12FN3O — CID 118376905

IUPAC5-fluoro-3-(pyrimidin-2-ylamino)pentan-2-one
SMILESCC(=O)C(CCF)Nc1ncccn1
InChIInChI=1S/C9H12FN3O/c1-7(14)8(3-4-10)13-9-11-5-2-6-12-9/h2,5-6,8H,3-4H2,1H3,(H,11,12,13)
InChIKeyUJXRRFIDFVFKCH-UHFFFAOYSA-N
MW197.21 g/mol
LogP1.21
Rot. Bonds5

About 5-fluoro-3-(pyrimidin-2-ylamino)pentan-2-one

5-fluoro-3-(pyrimidin-2-ylamino)pentan-2-one (PubChem CID 118376905) has the molecular formula C9H12FN3O and a molecular weight of 197.21 g/mol. Its IUPAC name is 5-fluoro-3-(pyrimidin-2-ylamino)pentan-2-one.

Molecular Properties

Compound Name5-fluoro-3-(pyrimidin-2-ylamino)pentan-2-one
PubChem CID118376905
Molecular FormulaC9H12FN3O
Molecular Weight197.21 g/mol
Exact Mass197.10
IUPAC Name5-fluoro-3-(pyrimidin-2-ylamino)pentan-2-one
SMILESCC(=O)C(CCF)Nc1ncccn1
InChIInChI=1S/C9H12FN3O/c1-7(14)8(3-4-10)13-9-11-5-2-6-12-9/h2,5-6,8H,3-4H2,1H3,(H,11,12,13)
InChIKeyUJXRRFIDFVFKCH-UHFFFAOYSA-N
XLogP1.21
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-(pyrimidin-2-ylamino)pentan-2-one?
The IUPAC name of 5-fluoro-3-(pyrimidin-2-ylamino)pentan-2-one (CID 118376905) is 5-fluoro-3-(pyrimidin-2-ylamino)pentan-2-one.
What is the SMILES notation for 5-fluoro-3-(pyrimidin-2-ylamino)pentan-2-one?
The canonical SMILES for 5-fluoro-3-(pyrimidin-2-ylamino)pentan-2-one is CC(=O)C(CCF)Nc1ncccn1.
What is the InChIKey of 5-fluoro-3-(pyrimidin-2-ylamino)pentan-2-one?
The InChIKey is UJXRRFIDFVFKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3O/c1-7(14)8(3-4-10)13-9-11-5-2-6-12-9/h2,5-6,8H,3-4H2,1H3,(H,11,12,13).
What are the key properties of 5-fluoro-3-(pyrimidin-2-ylamino)pentan-2-one?
5-fluoro-3-(pyrimidin-2-ylamino)pentan-2-one has a molecular weight of 197.21 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-(pyrimidin-2-ylamino)pentan-2-one is sourced from PubChem (CID 118376905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).