5-iodo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one

C12H16IN3O — CID 112680568

IUPAC5-iodo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
SMILESCN1C2CCC1CC(c1ncc(I)c(=O)[nH]1)C2
InChIInChI=1S/C12H16IN3O/c1-16-8-2-3-9(16)5-7(4-8)11-14-6-10(13)12(17)15-11/h6-9H,2-5H2,1H3,(H,14,15,17)
InChIKeyXULNPYLYDPTSRX-UHFFFAOYSA-N
MW345.18 g/mol
LogP1.71
Rot. Bonds1

About 5-iodo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one

5-iodo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one (PubChem CID 112680568) has the molecular formula C12H16IN3O and a molecular weight of 345.18 g/mol. Its IUPAC name is 5-iodo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
PubChem CID112680568
Molecular FormulaC12H16IN3O
Molecular Weight345.18 g/mol
Exact Mass345.03
IUPAC Name5-iodo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
SMILESCN1C2CCC1CC(c1ncc(I)c(=O)[nH]1)C2
InChIInChI=1S/C12H16IN3O/c1-16-8-2-3-9(16)5-7(4-8)11-14-6-10(13)12(17)15-11/h6-9H,2-5H2,1H3,(H,14,15,17)
InChIKeyXULNPYLYDPTSRX-UHFFFAOYSA-N
XLogP1.71
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.18
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-4-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 136923775
2-cycloheptyl-5-iodo-1H-pyrimidin-6-one
CID 66314294
2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 112680552
4-hydroxy-5-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 112680559
4-hydroxy-5-iodo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 112680563
5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 112680567
2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 113385067
5-(aminomethyl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 113385093
5-(chloromethyl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 114205198
4-hydroxy-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 115997684
4-amino-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 136923762
4-amino-5-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 136923763

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one (CID 112680568) is 5-iodo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one is CN1C2CCC1CC(c1ncc(I)c(=O)[nH]1)C2.
What is the InChIKey of 5-iodo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one?
The InChIKey is XULNPYLYDPTSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16IN3O/c1-16-8-2-3-9(16)5-7(4-8)11-14-6-10(13)12(17)15-11/h6-9H,2-5H2,1H3,(H,14,15,17).
What are the key properties of 5-iodo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one?
5-iodo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one has a molecular weight of 345.18 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 112680568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).