5-iodo-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one

C7H6F3IN2O2 — CID 66309498

IUPAC5-iodo-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one
SMILESO=c1c(I)cncn1CCOC(F)(F)F
InChIInChI=1S/C7H6F3IN2O2/c8-7(9,10)15-2-1-13-4-12-3-5(11)6(13)14/h3-4H,1-2H2
InChIKeyXTIORSTXRKJMIX-UHFFFAOYSA-N
MW334.04 g/mol
LogP1.38
Rot. Bonds3

About 5-iodo-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one

5-iodo-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one (PubChem CID 66309498) has the molecular formula C7H6F3IN2O2 and a molecular weight of 334.04 g/mol. Its IUPAC name is 5-iodo-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one
PubChem CID66309498
Molecular FormulaC7H6F3IN2O2
Molecular Weight334.04 g/mol
Exact Mass333.94
IUPAC Name5-iodo-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one
SMILESO=c1c(I)cncn1CCOC(F)(F)F
InChIInChI=1S/C7H6F3IN2O2/c8-7(9,10)15-2-1-13-4-12-3-5(11)6(13)14/h3-4H,1-2H2
InChIKeyXTIORSTXRKJMIX-UHFFFAOYSA-N
XLogP1.38
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.04
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one?
The IUPAC name of 5-iodo-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one (CID 66309498) is 5-iodo-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-iodo-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one?
The canonical SMILES for 5-iodo-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one is O=c1c(I)cncn1CCOC(F)(F)F.
What is the InChIKey of 5-iodo-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one?
The InChIKey is XTIORSTXRKJMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3IN2O2/c8-7(9,10)15-2-1-13-4-12-3-5(11)6(13)14/h3-4H,1-2H2.
What are the key properties of 5-iodo-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one?
5-iodo-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one has a molecular weight of 334.04 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one is sourced from PubChem (CID 66309498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).