4-[(1S)-1-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-5-fluoropyrimidine

C14H11F3N2O — CID 72736662

IUPAC4-[(1S)-1-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-5-fluoropyrimidine
SMILESC[C@@H](c1ncncc1F)[C@@]1(c2ccc(F)cc2F)CO1
InChIInChI=1S/C14H11F3N2O/c1-8(13-12(17)5-18-7-19-13)14(6-20-14)10-3-2-9(15)4-11(10)16/h2-5,7-8H,6H2,1H3/t8-,14+/m0/s1
InChIKeyVOEFLIVRTWKPMV-RMLUDKJBSA-N
MW280.25 g/mol
LogP2.92
Rot. Bonds3

About 4-[(1S)-1-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-5-fluoropyrimidine

4-[(1S)-1-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-5-fluoropyrimidine (PubChem CID 72736662) has the molecular formula C14H11F3N2O and a molecular weight of 280.25 g/mol. Its IUPAC name is 4-[(1S)-1-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-5-fluoropyrimidine.

Molecular Properties

Compound Name4-[(1S)-1-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-5-fluoropyrimidine
PubChem CID72736662
Molecular FormulaC14H11F3N2O
Molecular Weight280.25 g/mol
Exact Mass280.08
IUPAC Name4-[(1S)-1-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-5-fluoropyrimidine
SMILESC[C@@H](c1ncncc1F)[C@@]1(c2ccc(F)cc2F)CO1
InChIInChI=1S/C14H11F3N2O/c1-8(13-12(17)5-18-7-19-13)14(6-20-14)10-3-2-9(15)4-11(10)16/h2-5,7-8H,6H2,1H3/t8-,14+/m0/s1
InChIKeyVOEFLIVRTWKPMV-RMLUDKJBSA-N
XLogP2.92
TPSA38.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

Cyclopropyl-(4-fluoro-phenyl)-pyrimidin-5-yl-methanol
CID 13813658
[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]-(5-fluoropyrimidin-4-yl)methanone
CID 72736660
4-[1-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethenyl]-5-fluoropyrimidine
CID 72736661
2-[[2-(2,4-Difluorophenyl)oxiran-2-yl]-difluoromethyl]pyrimidine
CID 10517142
1-Phenyl-2-pyrimidin-4-ylethanol
CID 2737632
(R)-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]-(5-fluoropyrimidin-4-yl)methanol
CID 72735652
4-(3-((Allyloxy)methyl)phenyl)-2-chloropyrimidine
CID 53363692
4,6-Dimethyl-2-[2-pyrimidin-4-yl-1-[3-(trifluoromethyl)phenyl]ethoxy]pyrimidine
CID 3250094
4,6-Dimethyl-2-[2-pyrimidin-4-yl-1-[4-(trifluoromethyl)phenyl]ethoxy]pyrimidine
CID 3547931
4,6-Dimethyl-2-[2-pyridin-4-yl-1-[3-(trifluoromethyl)phenyl]ethoxy]pyrimidine
CID 4362527
4-(2-Fluoro-6-methoxyphenyl)-2-methyl-5-propylpyrimidine
CID 56723482
4-Cyclopropyl-6-(4-methoxy-4-phenylpiperidin-1-YL)pyrimidine
CID 72915328

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-5-fluoropyrimidine?
The IUPAC name of 4-[(1S)-1-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-5-fluoropyrimidine (CID 72736662) is 4-[(1S)-1-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-5-fluoropyrimidine.
What is the SMILES notation for 4-[(1S)-1-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-5-fluoropyrimidine?
The canonical SMILES for 4-[(1S)-1-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-5-fluoropyrimidine is C[C@@H](c1ncncc1F)[C@@]1(c2ccc(F)cc2F)CO1.
What is the InChIKey of 4-[(1S)-1-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-5-fluoropyrimidine?
The InChIKey is VOEFLIVRTWKPMV-RMLUDKJBSA-N. The full InChI is InChI=1S/C14H11F3N2O/c1-8(13-12(17)5-18-7-19-13)14(6-20-14)10-3-2-9(15)4-11(10)16/h2-5,7-8H,6H2,1H3/t8-,14+/m0/s1.
What are the key properties of 4-[(1S)-1-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-5-fluoropyrimidine?
4-[(1S)-1-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-5-fluoropyrimidine has a molecular weight of 280.25 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-5-fluoropyrimidine is sourced from PubChem (CID 72736662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).