4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethylbutanenitrile

C10H12FN3O2 — CID 65256269

IUPAC4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C10H12FN3O2/c1-10(2,6-12)3-4-14-5-7(11)8(15)13-9(14)16/h5H,3-4H2,1-2H3,(H,13,15,16)
InChIKeyUVBOISRBHGVQGS-UHFFFAOYSA-N
MW225.22 g/mol
LogP0.62
Rot. Bonds3

About 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethylbutanenitrile

4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethylbutanenitrile (PubChem CID 65256269) has the molecular formula C10H12FN3O2 and a molecular weight of 225.22 g/mol. Its IUPAC name is 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethylbutanenitrile
PubChem CID65256269
Molecular FormulaC10H12FN3O2
Molecular Weight225.22 g/mol
Exact Mass225.09
IUPAC Name4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C10H12FN3O2/c1-10(2,6-12)3-4-14-5-7(11)8(15)13-9(14)16/h5H,3-4H2,1-2H3,(H,13,15,16)
InChIKeyUVBOISRBHGVQGS-UHFFFAOYSA-N
XLogP0.62
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethylbutanenitrile (CID 65256269) is 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethylbutanenitrile is CC(C)(C#N)CCn1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethylbutanenitrile?
The InChIKey is UVBOISRBHGVQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3O2/c1-10(2,6-12)3-4-14-5-7(11)8(15)13-9(14)16/h5H,3-4H2,1-2H3,(H,13,15,16).
What are the key properties of 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethylbutanenitrile?
4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethylbutanenitrile has a molecular weight of 225.22 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65256269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).