5-fluoro-1-(3-oxopentan-2-yl)pyrimidine-2,4-dione

C9H11FN2O3 — CID 64868450

IUPAC5-fluoro-1-(3-oxopentan-2-yl)pyrimidine-2,4-dione
SMILESCCC(=O)C(C)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C9H11FN2O3/c1-3-7(13)5(2)12-4-6(10)8(14)11-9(12)15/h4-5H,3H2,1-2H3,(H,11,14,15)
InChIKeyPVSFSLLLKNYEKE-UHFFFAOYSA-N
MW214.20 g/mol
LogP0.22
Rot. Bonds3

About 5-fluoro-1-(3-oxopentan-2-yl)pyrimidine-2,4-dione

5-fluoro-1-(3-oxopentan-2-yl)pyrimidine-2,4-dione (PubChem CID 64868450) has the molecular formula C9H11FN2O3 and a molecular weight of 214.20 g/mol. Its IUPAC name is 5-fluoro-1-(3-oxopentan-2-yl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-fluoro-1-(3-oxopentan-2-yl)pyrimidine-2,4-dione
PubChem CID64868450
Molecular FormulaC9H11FN2O3
Molecular Weight214.20 g/mol
Exact Mass214.08
IUPAC Name5-fluoro-1-(3-oxopentan-2-yl)pyrimidine-2,4-dione
SMILESCCC(=O)C(C)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C9H11FN2O3/c1-3-7(13)5(2)12-4-6(10)8(14)11-9(12)15/h4-5H,3H2,1-2H3,(H,11,14,15)
InChIKeyPVSFSLLLKNYEKE-UHFFFAOYSA-N
XLogP0.22
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.20
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-(3-oxopentan-2-yl)pyrimidine-2,4-dione?
The IUPAC name of 5-fluoro-1-(3-oxopentan-2-yl)pyrimidine-2,4-dione (CID 64868450) is 5-fluoro-1-(3-oxopentan-2-yl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-fluoro-1-(3-oxopentan-2-yl)pyrimidine-2,4-dione?
The canonical SMILES for 5-fluoro-1-(3-oxopentan-2-yl)pyrimidine-2,4-dione is CCC(=O)C(C)n1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of 5-fluoro-1-(3-oxopentan-2-yl)pyrimidine-2,4-dione?
The InChIKey is PVSFSLLLKNYEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2O3/c1-3-7(13)5(2)12-4-6(10)8(14)11-9(12)15/h4-5H,3H2,1-2H3,(H,11,14,15).
What are the key properties of 5-fluoro-1-(3-oxopentan-2-yl)pyrimidine-2,4-dione?
5-fluoro-1-(3-oxopentan-2-yl)pyrimidine-2,4-dione has a molecular weight of 214.20 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-(3-oxopentan-2-yl)pyrimidine-2,4-dione is sourced from PubChem (CID 64868450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).