5-iodo-4-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one

C13H18IN3O — CID 136923776

IUPAC5-iodo-4-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
SMILESCc1nc(C2CC3CCC(C2)N3C)[nH]c(=O)c1I
InChIInChI=1S/C13H18IN3O/c1-7-11(14)13(18)16-12(15-7)8-5-9-3-4-10(6-8)17(9)2/h8-10H,3-6H2,1-2H3,(H,15,16,18)
InChIKeyWCKSVHZQTOYTMA-UHFFFAOYSA-N
MW359.21 g/mol
LogP2.02
Rot. Bonds1

About 5-iodo-4-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one

5-iodo-4-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one (PubChem CID 136923776) has the molecular formula C13H18IN3O and a molecular weight of 359.21 g/mol. Its IUPAC name is 5-iodo-4-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
PubChem CID136923776
Molecular FormulaC13H18IN3O
Molecular Weight359.21 g/mol
Exact Mass359.05
IUPAC Name5-iodo-4-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
SMILESCc1nc(C2CC3CCC(C2)N3C)[nH]c(=O)c1I
InChIInChI=1S/C13H18IN3O/c1-7-11(14)13(18)16-12(15-7)8-5-9-3-4-10(6-8)17(9)2/h8-10H,3-6H2,1-2H3,(H,15,16,18)
InChIKeyWCKSVHZQTOYTMA-UHFFFAOYSA-N
XLogP2.02
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 52.02
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-(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-iodo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 112680568
4-hydroxy-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 115997684
2-cycloheptyl-5-iodo-4-methyl-1H-pyrimidin-6-one
CID 136225480
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
4-amino-5-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 136923764
4-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 136923765
2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-propyl-1H-pyrimidin-6-one
CID 136923766

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one (CID 136923776) is 5-iodo-4-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one is Cc1nc(C2CC3CCC(C2)N3C)[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-4-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one?
The InChIKey is WCKSVHZQTOYTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18IN3O/c1-7-11(14)13(18)16-12(15-7)8-5-9-3-4-10(6-8)17(9)2/h8-10H,3-6H2,1-2H3,(H,15,16,18).
What are the key properties of 5-iodo-4-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one?
5-iodo-4-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one has a molecular weight of 359.21 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136923776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).