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

C13H17Cl2N3 — CID 112680582

IUPAC3-(4,6-dichloro-5-methylpyrimidin-2-yl)-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCc1c(Cl)nc(C2CC3CCC(C2)N3C)nc1Cl
InChIInChI=1S/C13H17Cl2N3/c1-7-11(14)16-13(17-12(7)15)8-5-9-3-4-10(6-8)18(9)2/h8-10H,3-6H2,1-2H3
InChIKeyOIWFSTPRKQSPNM-UHFFFAOYSA-N
MW286.21 g/mol
LogP3.43
Rot. Bonds1

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

3-(4,6-dichloro-5-methylpyrimidin-2-yl)-8-methyl-8-azabicyclo[3.2.1]octane (PubChem CID 112680582) has the molecular formula C13H17Cl2N3 and a molecular weight of 286.21 g/mol. Its IUPAC name is 3-(4,6-dichloro-5-methylpyrimidin-2-yl)-8-methyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(4,6-dichloro-5-methylpyrimidin-2-yl)-8-methyl-8-azabicyclo[3.2.1]octane
PubChem CID112680582
Molecular FormulaC13H17Cl2N3
Molecular Weight286.21 g/mol
Exact Mass285.08
IUPAC Name3-(4,6-dichloro-5-methylpyrimidin-2-yl)-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCc1c(Cl)nc(C2CC3CCC(C2)N3C)nc1Cl
InChIInChI=1S/C13H17Cl2N3/c1-7-11(14)16-13(17-12(7)15)8-5-9-3-4-10(6-8)18(9)2/h8-10H,3-6H2,1-2H3
InChIKeyOIWFSTPRKQSPNM-UHFFFAOYSA-N
XLogP3.43
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 53.43
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-methylpyrimidin-2-yl)-8-methyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-(4,6-dichloro-5-methylpyrimidin-2-yl)-8-methyl-8-azabicyclo[3.2.1]octane (CID 112680582) is 3-(4,6-dichloro-5-methylpyrimidin-2-yl)-8-methyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(4,6-dichloro-5-methylpyrimidin-2-yl)-8-methyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-(4,6-dichloro-5-methylpyrimidin-2-yl)-8-methyl-8-azabicyclo[3.2.1]octane is Cc1c(Cl)nc(C2CC3CCC(C2)N3C)nc1Cl.
What is the InChIKey of 3-(4,6-dichloro-5-methylpyrimidin-2-yl)-8-methyl-8-azabicyclo[3.2.1]octane?
The InChIKey is OIWFSTPRKQSPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N3/c1-7-11(14)16-13(17-12(7)15)8-5-9-3-4-10(6-8)18(9)2/h8-10H,3-6H2,1-2H3.
What are the key properties of 3-(4,6-dichloro-5-methylpyrimidin-2-yl)-8-methyl-8-azabicyclo[3.2.1]octane?
3-(4,6-dichloro-5-methylpyrimidin-2-yl)-8-methyl-8-azabicyclo[3.2.1]octane has a molecular weight of 286.21 g/mol, XLogP of 3.43, 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-methylpyrimidin-2-yl)-8-methyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 112680582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).