5-iodo-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one

C7H6F3IN2O2 — CID 106705705

IUPAC5-iodo-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
SMILESO=c1c(I)cncn1COCC(F)(F)F
InChIInChI=1S/C7H6F3IN2O2/c8-7(9,10)2-15-4-13-3-12-1-5(11)6(13)14/h1,3H,2,4H2
InChIKeyTWTDZJVXKNBMDR-UHFFFAOYSA-N
MW334.04 g/mol
LogP1.38
Rot. Bonds3

About 5-iodo-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one

5-iodo-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one (PubChem CID 106705705) has the molecular formula C7H6F3IN2O2 and a molecular weight of 334.04 g/mol. Its IUPAC name is 5-iodo-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
PubChem CID106705705
Molecular FormulaC7H6F3IN2O2
Molecular Weight334.04 g/mol
Exact Mass333.94
IUPAC Name5-iodo-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
SMILESO=c1c(I)cncn1COCC(F)(F)F
InChIInChI=1S/C7H6F3IN2O2/c8-7(9,10)2-15-4-13-3-12-1-5(11)6(13)14/h1,3H,2,4H2
InChIKeyTWTDZJVXKNBMDR-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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Related Compounds

3-(2,2-Difluoroethyl)-5-iodopyrimidin-4-one
CID 66308633
5-Iodo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 66309063
5-Iodo-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one
CID 66309498
5-Iodo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 66309502
5-Iodo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 66309702
3-(Difluoromethyl)-5-iodopyrimidin-4-one
CID 66310336
5-Iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
CID 66310778
5-Bromo-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
CID 106705702
5-Iodo-2-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
CID 106705707
6-Chloro-5-iodo-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
CID 106705731
3-(2,2,2-Trifluoroethoxymethyl)pyrimidin-4-one
CID 106706331
3-(Ethoxymethyl)-5-iodopyrimidin-4-one
CID 66310992

Frequently Asked Questions

What is the IUPAC name of 5-iodo-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one?
The IUPAC name of 5-iodo-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one (CID 106705705) is 5-iodo-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one.
What is the SMILES notation for 5-iodo-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one?
The canonical SMILES for 5-iodo-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one is O=c1c(I)cncn1COCC(F)(F)F.
What is the InChIKey of 5-iodo-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one?
The InChIKey is TWTDZJVXKNBMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3IN2O2/c8-7(9,10)2-15-4-13-3-12-1-5(11)6(13)14/h1,3H,2,4H2.
What are the key properties of 5-iodo-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one?
5-iodo-3-(2,2,2-trifluoroethoxymethyl)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-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one is sourced from PubChem (CID 106705705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).