[(E)-4-(1-cycloheptyl-2-oxopyrimidin-4-yl)oxybut-2-enyl] hypoiodite

C15H21IN2O3 — CID 176574891

IUPAC[(E)-4-(1-cycloheptyl-2-oxopyrimidin-4-yl)oxybut-2-enyl] hypoiodite
SMILESO=c1nc(OC/C=C/COI)ccn1C1CCCCCC1
InChIInChI=1S/C15H21IN2O3/c16-21-12-6-5-11-20-14-9-10-18(15(19)17-14)13-7-3-1-2-4-8-13/h5-6,9-10,13H,1-4,7-8,11-12H2/b6-5+
InChIKeySTWOMXDYLCDDAD-AATRIKPKSA-N
MW404.25 g/mol
LogP3.44
Rot. Bonds6

About [(E)-4-(1-cycloheptyl-2-oxopyrimidin-4-yl)oxybut-2-enyl] hypoiodite

[(E)-4-(1-cycloheptyl-2-oxopyrimidin-4-yl)oxybut-2-enyl] hypoiodite (PubChem CID 176574891) has the molecular formula C15H21IN2O3 and a molecular weight of 404.25 g/mol. Its IUPAC name is [(E)-4-(1-cycloheptyl-2-oxopyrimidin-4-yl)oxybut-2-enyl] hypoiodite.

Molecular Properties

Compound Name[(E)-4-(1-cycloheptyl-2-oxopyrimidin-4-yl)oxybut-2-enyl] hypoiodite
PubChem CID176574891
Molecular FormulaC15H21IN2O3
Molecular Weight404.25 g/mol
Exact Mass404.06
IUPAC Name[(E)-4-(1-cycloheptyl-2-oxopyrimidin-4-yl)oxybut-2-enyl] hypoiodite
SMILESO=c1nc(OC/C=C/COI)ccn1C1CCCCCC1
InChIInChI=1S/C15H21IN2O3/c16-21-12-6-5-11-20-14-9-10-18(15(19)17-14)13-7-3-1-2-4-8-13/h5-6,9-10,13H,1-4,7-8,11-12H2/b6-5+
InChIKeySTWOMXDYLCDDAD-AATRIKPKSA-N
XLogP3.44
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.25
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-cyclooctyl-4-(2-hydroxyethoxy)pyrimidin-2-one
CID 176574981
1-cyclooctyl-4-(2-methoxyethoxy)pyrimidin-2-one
CID 176575098
1-cyclooctyl-4-(4-methoxybut-2-ynoxy)-5-methylpyrimidin-2-one
CID 176553524
4-aminooxy-1-(5-methyloxolan-2-yl)pyrimidin-2-one
CID 170014967
4-amino-1-cyclopentyl-5-fluoropyrimidin-2-one;ethane
CID 143702965
4-amino-1-[(2R,4R,5R)-5-[(cyclohexylmethylamino)methyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 58364615
1-cyclohexyl-3-methyl-2-sulfanylidenepyrimidin-4-one
CID 174629910
1-cyclohexyl-2-oxopyridine-3-carboxylic acid;hydrochloride
CID 70588854
3-cyclopentyl-5,6-dimethylpyrimidin-4-one
CID 126857571
7-cyclohexyl-4-methoxypyrrolo[2,3-d]pyrimidine
CID 154947058
ethane;7-(5-ethylcyclooctyl)pyrrolo[2,3-d]pyrimidine
CID 143744456
4,11-dicyclohexyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66504525

Frequently Asked Questions

What is the IUPAC name of [(E)-4-(1-cycloheptyl-2-oxopyrimidin-4-yl)oxybut-2-enyl] hypoiodite?
The IUPAC name of [(E)-4-(1-cycloheptyl-2-oxopyrimidin-4-yl)oxybut-2-enyl] hypoiodite (CID 176574891) is [(E)-4-(1-cycloheptyl-2-oxopyrimidin-4-yl)oxybut-2-enyl] hypoiodite.
What is the SMILES notation for [(E)-4-(1-cycloheptyl-2-oxopyrimidin-4-yl)oxybut-2-enyl] hypoiodite?
The canonical SMILES for [(E)-4-(1-cycloheptyl-2-oxopyrimidin-4-yl)oxybut-2-enyl] hypoiodite is O=c1nc(OC/C=C/COI)ccn1C1CCCCCC1.
What is the InChIKey of [(E)-4-(1-cycloheptyl-2-oxopyrimidin-4-yl)oxybut-2-enyl] hypoiodite?
The InChIKey is STWOMXDYLCDDAD-AATRIKPKSA-N. The full InChI is InChI=1S/C15H21IN2O3/c16-21-12-6-5-11-20-14-9-10-18(15(19)17-14)13-7-3-1-2-4-8-13/h5-6,9-10,13H,1-4,7-8,11-12H2/b6-5+.
What are the key properties of [(E)-4-(1-cycloheptyl-2-oxopyrimidin-4-yl)oxybut-2-enyl] hypoiodite?
[(E)-4-(1-cycloheptyl-2-oxopyrimidin-4-yl)oxybut-2-enyl] hypoiodite has a molecular weight of 404.25 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(1-cycloheptyl-2-oxopyrimidin-4-yl)oxybut-2-enyl] hypoiodite is sourced from PubChem (CID 176574891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).