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

C7H6F3IN2O — CID 79953718

IUPAC5-iodo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CCC(F)(F)F)ncc1I
InChIInChI=1S/C7H6F3IN2O/c8-7(9,10)2-1-5-12-3-4(11)6(14)13-5/h3H,1-2H2,(H,12,13,14)
InChIKeyKPQGISMJQVGJHN-UHFFFAOYSA-N
MW318.04 g/mol
LogP1.87
Rot. Bonds2

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

5-iodo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one (PubChem CID 79953718) has the molecular formula C7H6F3IN2O and a molecular weight of 318.04 g/mol. Its IUPAC name is 5-iodo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
PubChem CID79953718
Molecular FormulaC7H6F3IN2O
Molecular Weight318.04 g/mol
Exact Mass317.95
IUPAC Name5-iodo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CCC(F)(F)F)ncc1I
InChIInChI=1S/C7H6F3IN2O/c8-7(9,10)2-1-5-12-3-4(11)6(14)13-5/h3H,1-2H2,(H,12,13,14)
InChIKeyKPQGISMJQVGJHN-UHFFFAOYSA-N
XLogP1.87
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.04
LogP ≤ 51.87
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 5-iodo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one (CID 79953718) is 5-iodo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one is O=c1[nH]c(CCC(F)(F)F)ncc1I.
What is the InChIKey of 5-iodo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one?
The InChIKey is KPQGISMJQVGJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3IN2O/c8-7(9,10)2-1-5-12-3-4(11)6(14)13-5/h3H,1-2H2,(H,12,13,14).
What are the key properties of 5-iodo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one?
5-iodo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one has a molecular weight of 318.04 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 79953718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).