6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethylhexanenitrile

C12H16FN3O2 — CID 106710250

IUPAC6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C12H16FN3O2/c1-12(2,8-14)5-3-4-6-16-7-9(13)10(17)15-11(16)18/h7H,3-6H2,1-2H3,(H,15,17,18)
InChIKeyFAFVVGFKFOLIOQ-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.40
Rot. Bonds5

About 6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethylhexanenitrile

6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethylhexanenitrile (PubChem CID 106710250) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is 6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethylhexanenitrile
PubChem CID106710250
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Name6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C12H16FN3O2/c1-12(2,8-14)5-3-4-6-16-7-9(13)10(17)15-11(16)18/h7H,3-6H2,1-2H3,(H,15,17,18)
InChIKeyFAFVVGFKFOLIOQ-UHFFFAOYSA-N
XLogP1.40
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethylhexanenitrile (CID 106710250) is 6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCn1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of 6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethylhexanenitrile?
The InChIKey is FAFVVGFKFOLIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-12(2,8-14)5-3-4-6-16-7-9(13)10(17)15-11(16)18/h7H,3-6H2,1-2H3,(H,15,17,18).
What are the key properties of 6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethylhexanenitrile?
6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethylhexanenitrile has a molecular weight of 253.28 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106710250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).