3-[6-chloro-2-(iodomethyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane

C11H13ClIN3O — CID 118891046

IUPAC3-[6-chloro-2-(iodomethyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILESClc1cc(N2CC3CCC(C2)O3)nc(CI)n1
InChIInChI=1S/C11H13ClIN3O/c12-9-3-11(15-10(4-13)14-9)16-5-7-1-2-8(6-16)17-7/h3,7-8H,1-2,4-6H2
InChIKeyHACMCDVGOGRNLC-UHFFFAOYSA-N
MW365.60 g/mol
LogP2.43
Rot. Bonds2

About 3-[6-chloro-2-(iodomethyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane

3-[6-chloro-2-(iodomethyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 118891046) has the molecular formula C11H13ClIN3O and a molecular weight of 365.60 g/mol. Its IUPAC name is 3-[6-chloro-2-(iodomethyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[6-chloro-2-(iodomethyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
PubChem CID118891046
Molecular FormulaC11H13ClIN3O
Molecular Weight365.60 g/mol
Exact Mass364.98
IUPAC Name3-[6-chloro-2-(iodomethyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILESClc1cc(N2CC3CCC(C2)O3)nc(CI)n1
InChIInChI=1S/C11H13ClIN3O/c12-9-3-11(15-10(4-13)14-9)16-5-7-1-2-8(6-16)17-7/h3,7-8H,1-2,4-6H2
InChIKeyHACMCDVGOGRNLC-UHFFFAOYSA-N
XLogP2.43
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.60
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-2-(iodomethyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[6-chloro-2-(iodomethyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane (CID 118891046) is 3-[6-chloro-2-(iodomethyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[6-chloro-2-(iodomethyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[6-chloro-2-(iodomethyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane is Clc1cc(N2CC3CCC(C2)O3)nc(CI)n1.
What is the InChIKey of 3-[6-chloro-2-(iodomethyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
The InChIKey is HACMCDVGOGRNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClIN3O/c12-9-3-11(15-10(4-13)14-9)16-5-7-1-2-8(6-16)17-7/h3,7-8H,1-2,4-6H2.
What are the key properties of 3-[6-chloro-2-(iodomethyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
3-[6-chloro-2-(iodomethyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 365.60 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-2-(iodomethyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 118891046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).