N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-methylpyrimidin-4-amine

C13H18FN3 — CID 130344297

IUPACN-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-methylpyrimidin-4-amine
SMILESCc1ncc(F)c(NC2CC3CCC2CC3)n1
InChIInChI=1S/C13H18FN3/c1-8-15-7-11(14)13(16-8)17-12-6-9-2-4-10(12)5-3-9/h7,9-10,12H,2-6H2,1H3,(H,15,16,17)
InChIKeyWEAIHXQVPYFJNQ-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.91
Rot. Bonds2

About N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-methylpyrimidin-4-amine

N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-methylpyrimidin-4-amine (PubChem CID 130344297) has the molecular formula C13H18FN3 and a molecular weight of 235.31 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-methylpyrimidin-4-amine
PubChem CID130344297
Molecular FormulaC13H18FN3
Molecular Weight235.31 g/mol
Exact Mass235.15
IUPAC NameN-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-methylpyrimidin-4-amine
SMILESCc1ncc(F)c(NC2CC3CCC2CC3)n1
InChIInChI=1S/C13H18FN3/c1-8-15-7-11(14)13(16-8)17-12-6-9-2-4-10(12)5-3-9/h7,9-10,12H,2-6H2,1H3,(H,15,16,17)
InChIKeyWEAIHXQVPYFJNQ-UHFFFAOYSA-N
XLogP2.91
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-methylpyrimidin-4-amine?
The IUPAC name of N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-methylpyrimidin-4-amine (CID 130344297) is N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-methylpyrimidin-4-amine.
What is the SMILES notation for N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-methylpyrimidin-4-amine?
The canonical SMILES for N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-methylpyrimidin-4-amine is Cc1ncc(F)c(NC2CC3CCC2CC3)n1.
What is the InChIKey of N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-methylpyrimidin-4-amine?
The InChIKey is WEAIHXQVPYFJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3/c1-8-15-7-11(14)13(16-8)17-12-6-9-2-4-10(12)5-3-9/h7,9-10,12H,2-6H2,1H3,(H,15,16,17).
What are the key properties of N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-methylpyrimidin-4-amine?
N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-methylpyrimidin-4-amine has a molecular weight of 235.31 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-methylpyrimidin-4-amine is sourced from PubChem (CID 130344297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).