3-(4-chloro-5-fluoro-6-methylpyrimidin-2-yl)-8-methyl-8-azabicyclo[3.2.1]octane

C13H17ClFN3 — CID 112680584

IUPAC3-(4-chloro-5-fluoro-6-methylpyrimidin-2-yl)-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCc1nc(C2CC3CCC(C2)N3C)nc(Cl)c1F
InChIInChI=1S/C13H17ClFN3/c1-7-11(15)12(14)17-13(16-7)8-5-9-3-4-10(6-8)18(9)2/h8-10H,3-6H2,1-2H3
InChIKeyUNIXIXHQJPGNIN-UHFFFAOYSA-N
MW269.75 g/mol
LogP2.92
Rot. Bonds1

About 3-(4-chloro-5-fluoro-6-methylpyrimidin-2-yl)-8-methyl-8-azabicyclo[3.2.1]octane

3-(4-chloro-5-fluoro-6-methylpyrimidin-2-yl)-8-methyl-8-azabicyclo[3.2.1]octane (PubChem CID 112680584) has the molecular formula C13H17ClFN3 and a molecular weight of 269.75 g/mol. Its IUPAC name is 3-(4-chloro-5-fluoro-6-methylpyrimidin-2-yl)-8-methyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(4-chloro-5-fluoro-6-methylpyrimidin-2-yl)-8-methyl-8-azabicyclo[3.2.1]octane
PubChem CID112680584
Molecular FormulaC13H17ClFN3
Molecular Weight269.75 g/mol
Exact Mass269.11
IUPAC Name3-(4-chloro-5-fluoro-6-methylpyrimidin-2-yl)-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCc1nc(C2CC3CCC(C2)N3C)nc(Cl)c1F
InChIInChI=1S/C13H17ClFN3/c1-7-11(15)12(14)17-13(16-7)8-5-9-3-4-10(6-8)18(9)2/h8-10H,3-6H2,1-2H3
InChIKeyUNIXIXHQJPGNIN-UHFFFAOYSA-N
XLogP2.92
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.75
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-5-fluoro-6-methylpyrimidin-2-yl)-8-methyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-(4-chloro-5-fluoro-6-methylpyrimidin-2-yl)-8-methyl-8-azabicyclo[3.2.1]octane (CID 112680584) is 3-(4-chloro-5-fluoro-6-methylpyrimidin-2-yl)-8-methyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(4-chloro-5-fluoro-6-methylpyrimidin-2-yl)-8-methyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-(4-chloro-5-fluoro-6-methylpyrimidin-2-yl)-8-methyl-8-azabicyclo[3.2.1]octane is Cc1nc(C2CC3CCC(C2)N3C)nc(Cl)c1F.
What is the InChIKey of 3-(4-chloro-5-fluoro-6-methylpyrimidin-2-yl)-8-methyl-8-azabicyclo[3.2.1]octane?
The InChIKey is UNIXIXHQJPGNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFN3/c1-7-11(15)12(14)17-13(16-7)8-5-9-3-4-10(6-8)18(9)2/h8-10H,3-6H2,1-2H3.
What are the key properties of 3-(4-chloro-5-fluoro-6-methylpyrimidin-2-yl)-8-methyl-8-azabicyclo[3.2.1]octane?
3-(4-chloro-5-fluoro-6-methylpyrimidin-2-yl)-8-methyl-8-azabicyclo[3.2.1]octane has a molecular weight of 269.75 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-5-fluoro-6-methylpyrimidin-2-yl)-8-methyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 112680584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).