2-cycloheptyl-5-iodo-1H-pyrimidin-6-one

C11H15IN2O — CID 66314294

IUPAC2-cycloheptyl-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2CCCCCC2)ncc1I
InChIInChI=1S/C11H15IN2O/c12-9-7-13-10(14-11(9)15)8-5-3-1-2-4-6-8/h7-8H,1-6H2,(H,13,14,15)
InChIKeyKZHLTQIOTKMGEN-UHFFFAOYSA-N
MW318.16 g/mol
LogP2.81
Rot. Bonds1

About 2-cycloheptyl-5-iodo-1H-pyrimidin-6-one

2-cycloheptyl-5-iodo-1H-pyrimidin-6-one (PubChem CID 66314294) has the molecular formula C11H15IN2O and a molecular weight of 318.16 g/mol. Its IUPAC name is 2-cycloheptyl-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cycloheptyl-5-iodo-1H-pyrimidin-6-one
PubChem CID66314294
Molecular FormulaC11H15IN2O
Molecular Weight318.16 g/mol
Exact Mass318.02
IUPAC Name2-cycloheptyl-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2CCCCCC2)ncc1I
InChIInChI=1S/C11H15IN2O/c12-9-7-13-10(14-11(9)15)8-5-3-1-2-4-6-8/h7-8H,1-6H2,(H,13,14,15)
InChIKeyKZHLTQIOTKMGEN-UHFFFAOYSA-N
XLogP2.81
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyl-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 2-cycloheptyl-5-iodo-1H-pyrimidin-6-one (CID 66314294) is 2-cycloheptyl-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cycloheptyl-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 2-cycloheptyl-5-iodo-1H-pyrimidin-6-one is O=c1[nH]c(C2CCCCCC2)ncc1I.
What is the InChIKey of 2-cycloheptyl-5-iodo-1H-pyrimidin-6-one?
The InChIKey is KZHLTQIOTKMGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IN2O/c12-9-7-13-10(14-11(9)15)8-5-3-1-2-4-6-8/h7-8H,1-6H2,(H,13,14,15).
What are the key properties of 2-cycloheptyl-5-iodo-1H-pyrimidin-6-one?
2-cycloheptyl-5-iodo-1H-pyrimidin-6-one has a molecular weight of 318.16 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 66314294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).