4-cycloheptyloxy-5-iodo-1H-pyrimidin-6-one

C11H15IN2O2 — CID 114676268

IUPAC4-cycloheptyloxy-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(OC2CCCCCC2)c1I
InChIInChI=1S/C11H15IN2O2/c12-9-10(15)13-7-14-11(9)16-8-5-3-1-2-4-6-8/h7-8H,1-6H2,(H,13,14,15)
InChIKeyXDBRROUVWIUPFN-UHFFFAOYSA-N
MW334.16 g/mol
LogP2.48
Rot. Bonds2

About 4-cycloheptyloxy-5-iodo-1H-pyrimidin-6-one

4-cycloheptyloxy-5-iodo-1H-pyrimidin-6-one (PubChem CID 114676268) has the molecular formula C11H15IN2O2 and a molecular weight of 334.16 g/mol. Its IUPAC name is 4-cycloheptyloxy-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-cycloheptyloxy-5-iodo-1H-pyrimidin-6-one
PubChem CID114676268
Molecular FormulaC11H15IN2O2
Molecular Weight334.16 g/mol
Exact Mass334.02
IUPAC Name4-cycloheptyloxy-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(OC2CCCCCC2)c1I
InChIInChI=1S/C11H15IN2O2/c12-9-10(15)13-7-14-11(9)16-8-5-3-1-2-4-6-8/h7-8H,1-6H2,(H,13,14,15)
InChIKeyXDBRROUVWIUPFN-UHFFFAOYSA-N
XLogP2.48
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.16
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cycloheptyloxy-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-cycloheptyloxy-5-iodo-1H-pyrimidin-6-one (CID 114676268) is 4-cycloheptyloxy-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-cycloheptyloxy-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-cycloheptyloxy-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(OC2CCCCCC2)c1I.
What is the InChIKey of 4-cycloheptyloxy-5-iodo-1H-pyrimidin-6-one?
The InChIKey is XDBRROUVWIUPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IN2O2/c12-9-10(15)13-7-14-11(9)16-8-5-3-1-2-4-6-8/h7-8H,1-6H2,(H,13,14,15).
What are the key properties of 4-cycloheptyloxy-5-iodo-1H-pyrimidin-6-one?
4-cycloheptyloxy-5-iodo-1H-pyrimidin-6-one has a molecular weight of 334.16 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cycloheptyloxy-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 114676268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).