5-iodo-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one

C7H5F4IN2O2 — CID 114676157

IUPAC5-iodo-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(OCC(F)(F)C(F)F)c1I
InChIInChI=1S/C7H5F4IN2O2/c8-6(9)7(10,11)1-16-5-3(12)4(15)13-2-14-5/h2,6H,1H2,(H,13,14,15)
InChIKeyBSBZKCILCMWAAV-UHFFFAOYSA-N
MW352.03 g/mol
LogP1.65
Rot. Bonds4

About 5-iodo-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one

5-iodo-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one (PubChem CID 114676157) has the molecular formula C7H5F4IN2O2 and a molecular weight of 352.03 g/mol. Its IUPAC name is 5-iodo-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one
PubChem CID114676157
Molecular FormulaC7H5F4IN2O2
Molecular Weight352.03 g/mol
Exact Mass351.93
IUPAC Name5-iodo-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(OCC(F)(F)C(F)F)c1I
InChIInChI=1S/C7H5F4IN2O2/c8-6(9)7(10,11)1-16-5-3(12)4(15)13-2-14-5/h2,6H,1H2,(H,13,14,15)
InChIKeyBSBZKCILCMWAAV-UHFFFAOYSA-N
XLogP1.65
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.03
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one (CID 114676157) is 5-iodo-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one is O=c1[nH]cnc(OCC(F)(F)C(F)F)c1I.
What is the InChIKey of 5-iodo-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one?
The InChIKey is BSBZKCILCMWAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F4IN2O2/c8-6(9)7(10,11)1-16-5-3(12)4(15)13-2-14-5/h2,6H,1H2,(H,13,14,15).
What are the key properties of 5-iodo-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one?
5-iodo-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one has a molecular weight of 352.03 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 114676157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).