3-(4,6-dichloro-5-fluoropyrimidin-2-yl)-8-methyl-8-azabicyclo[3.2.1]octane

C12H14Cl2FN3 — CID 112680593

IUPAC3-(4,6-dichloro-5-fluoropyrimidin-2-yl)-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCN1C2CCC1CC(c1nc(Cl)c(F)c(Cl)n1)C2
InChIInChI=1S/C12H14Cl2FN3/c1-18-7-2-3-8(18)5-6(4-7)12-16-10(13)9(15)11(14)17-12/h6-8H,2-5H2,1H3
InChIKeyDGGDHEFKDZFUNA-UHFFFAOYSA-N
MW290.17 g/mol
LogP3.26
Rot. Bonds1

About 3-(4,6-dichloro-5-fluoropyrimidin-2-yl)-8-methyl-8-azabicyclo[3.2.1]octane

3-(4,6-dichloro-5-fluoropyrimidin-2-yl)-8-methyl-8-azabicyclo[3.2.1]octane (PubChem CID 112680593) has the molecular formula C12H14Cl2FN3 and a molecular weight of 290.17 g/mol. Its IUPAC name is 3-(4,6-dichloro-5-fluoropyrimidin-2-yl)-8-methyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(4,6-dichloro-5-fluoropyrimidin-2-yl)-8-methyl-8-azabicyclo[3.2.1]octane
PubChem CID112680593
Molecular FormulaC12H14Cl2FN3
Molecular Weight290.17 g/mol
Exact Mass289.05
IUPAC Name3-(4,6-dichloro-5-fluoropyrimidin-2-yl)-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCN1C2CCC1CC(c1nc(Cl)c(F)c(Cl)n1)C2
InChIInChI=1S/C12H14Cl2FN3/c1-18-7-2-3-8(18)5-6(4-7)12-16-10(13)9(15)11(14)17-12/h6-8H,2-5H2,1H3
InChIKeyDGGDHEFKDZFUNA-UHFFFAOYSA-N
XLogP3.26
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.17
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dichloro-5-fluoropyrimidin-2-yl)-8-methyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-(4,6-dichloro-5-fluoropyrimidin-2-yl)-8-methyl-8-azabicyclo[3.2.1]octane (CID 112680593) is 3-(4,6-dichloro-5-fluoropyrimidin-2-yl)-8-methyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(4,6-dichloro-5-fluoropyrimidin-2-yl)-8-methyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-(4,6-dichloro-5-fluoropyrimidin-2-yl)-8-methyl-8-azabicyclo[3.2.1]octane is CN1C2CCC1CC(c1nc(Cl)c(F)c(Cl)n1)C2.
What is the InChIKey of 3-(4,6-dichloro-5-fluoropyrimidin-2-yl)-8-methyl-8-azabicyclo[3.2.1]octane?
The InChIKey is DGGDHEFKDZFUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2FN3/c1-18-7-2-3-8(18)5-6(4-7)12-16-10(13)9(15)11(14)17-12/h6-8H,2-5H2,1H3.
What are the key properties of 3-(4,6-dichloro-5-fluoropyrimidin-2-yl)-8-methyl-8-azabicyclo[3.2.1]octane?
3-(4,6-dichloro-5-fluoropyrimidin-2-yl)-8-methyl-8-azabicyclo[3.2.1]octane has a molecular weight of 290.17 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dichloro-5-fluoropyrimidin-2-yl)-8-methyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 112680593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).