8-iodo-3-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-ol

C11H14IN3O — CID 146835871

IUPAC8-iodo-3-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1(c2ncccn2)CC2CCC(C1)N2I
InChIInChI=1S/C11H14IN3O/c12-15-8-2-3-9(15)7-11(16,6-8)10-13-4-1-5-14-10/h1,4-5,8-9,16H,2-3,6-7H2
InChIKeySFCDIKMBAWHVTK-UHFFFAOYSA-N
MW331.16 g/mol
LogP1.64
Rot. Bonds1

About 8-iodo-3-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-ol

8-iodo-3-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 146835871) has the molecular formula C11H14IN3O and a molecular weight of 331.16 g/mol. Its IUPAC name is 8-iodo-3-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-iodo-3-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID146835871
Molecular FormulaC11H14IN3O
Molecular Weight331.16 g/mol
Exact Mass331.02
IUPAC Name8-iodo-3-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1(c2ncccn2)CC2CCC(C1)N2I
InChIInChI=1S/C11H14IN3O/c12-15-8-2-3-9(15)7-11(16,6-8)10-13-4-1-5-14-10/h1,4-5,8-9,16H,2-3,6-7H2
InChIKeySFCDIKMBAWHVTK-UHFFFAOYSA-N
XLogP1.64
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.16
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl 3-hydroxy-3-pyrimidin-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171951815
(1R,5R)-8-methyl-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-3-ol
CID 54305859
3-phenyl-8-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-ol
CID 23607529
methyl 3-(3-fluoro-2-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 123958944
8-methyl-3-quinolin-5-yl-8-azabicyclo[3.2.1]octan-3-ol
CID 171955990
8-methyl-3-(4-pyridin-2-ylphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171957326
tert-butyl 3-hydroxy-3-(4-methylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171964770
8-[bis(2-chlorophenyl)methyl]-3-(4-piperazin-1-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 22725085
8-[bis(2-chlorophenyl)methyl]-3-pyrimidin-4-yl-8-azabicyclo[3.2.1]octan-3-ol
CID 22725100
3-(2,6-dimethyl-4-pyridinyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
CID 171957840
benzyl 3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171964623
3-(2-methoxy-3-pyridinyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-ol
CID 171957630

Frequently Asked Questions

What is the IUPAC name of 8-iodo-3-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-iodo-3-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-ol (CID 146835871) is 8-iodo-3-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-iodo-3-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-iodo-3-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-ol is OC1(c2ncccn2)CC2CCC(C1)N2I.
What is the InChIKey of 8-iodo-3-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is SFCDIKMBAWHVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14IN3O/c12-15-8-2-3-9(15)7-11(16,6-8)10-13-4-1-5-14-10/h1,4-5,8-9,16H,2-3,6-7H2.
What are the key properties of 8-iodo-3-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-ol?
8-iodo-3-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 331.16 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-iodo-3-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 146835871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).