2-[[3-(1,1-difluoroprop-2-enyl)-4-methoxyphenyl]methoxy]-5-fluoro-N-methylpyrimidin-4-amine

C16H16F3N3O2 — CID 162564036

IUPAC2-[[3-(1,1-difluoroprop-2-enyl)-4-methoxyphenyl]methoxy]-5-fluoro-N-methylpyrimidin-4-amine
SMILESC=CC(F)(F)c1cc(COc2ncc(F)c(NC)n2)ccc1OC
InChIInChI=1S/C16H16F3N3O2/c1-4-16(18,19)11-7-10(5-6-13(11)23-3)9-24-15-21-8-12(17)14(20-2)22-15/h4-8H,1,9H2,2-3H3,(H,20,21,22)
InChIKeyFLZBCQGHTFXQEQ-UHFFFAOYSA-N
MW339.32 g/mol
LogP3.52
Rot. Bonds7

About 2-[[3-(1,1-difluoroprop-2-enyl)-4-methoxyphenyl]methoxy]-5-fluoro-N-methylpyrimidin-4-amine

2-[[3-(1,1-difluoroprop-2-enyl)-4-methoxyphenyl]methoxy]-5-fluoro-N-methylpyrimidin-4-amine (PubChem CID 162564036) has the molecular formula C16H16F3N3O2 and a molecular weight of 339.32 g/mol. Its IUPAC name is 2-[[3-(1,1-difluoroprop-2-enyl)-4-methoxyphenyl]methoxy]-5-fluoro-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[[3-(1,1-difluoroprop-2-enyl)-4-methoxyphenyl]methoxy]-5-fluoro-N-methylpyrimidin-4-amine
PubChem CID162564036
Molecular FormulaC16H16F3N3O2
Molecular Weight339.32 g/mol
Exact Mass339.12
IUPAC Name2-[[3-(1,1-difluoroprop-2-enyl)-4-methoxyphenyl]methoxy]-5-fluoro-N-methylpyrimidin-4-amine
SMILESC=CC(F)(F)c1cc(COc2ncc(F)c(NC)n2)ccc1OC
InChIInChI=1S/C16H16F3N3O2/c1-4-16(18,19)11-7-10(5-6-13(11)23-3)9-24-15-21-8-12(17)14(20-2)22-15/h4-8H,1,9H2,2-3H3,(H,20,21,22)
InChIKeyFLZBCQGHTFXQEQ-UHFFFAOYSA-N
XLogP3.52
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-[(4-methoxyphenyl)methoxy]-4-methylpyrimidine
CID 70990513
N-[[5-fluoro-2-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]amino]formamide;2-methylpropane
CID 143838946
5-fluoro-2-[(4-fluorophenyl)methoxy]pyrimidin-4-amine;5-fluoro-2-[(4-fluorophenyl)methoxy]-N-triethylsilylpyrimidin-4-amine
CID 160828403
prop-1-en-2-yl N-[5-fluoro-2-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]carbamate
CID 118311806
N-[5-fluoro-2-[(4-methylphenyl)methoxy]pyrimidin-4-yl]ethanesulfonamide
CID 59160617
5-fluoro-2-[(4-fluorophenyl)methoxy]-N-[(E)-(2-methylphenyl)methylideneamino]pyrimidin-4-amine
CID 118312671
N-[5-fluoro-2-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]propane-2-sulfonamide
CID 59160578
1-[5-fluoro-2-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-2-(2-fluorophenyl)hydrazine
CID 59160653
5-fluoro-N-phenylmethoxy-2-prop-2-enoxypyrimidin-4-amine
CID 59160652
2-[3-(1,1-difluoroethyl)-4-methoxyphenyl]ethanamine
CID 84681003
[5-fluoro-2-(thiophen-3-ylmethoxy)pyrimidin-4-yl]hydrazine
CID 118312298
4-N-(5-bromo-2-methoxyphenyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine
CID 80804520

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,1-difluoroprop-2-enyl)-4-methoxyphenyl]methoxy]-5-fluoro-N-methylpyrimidin-4-amine?
The IUPAC name of 2-[[3-(1,1-difluoroprop-2-enyl)-4-methoxyphenyl]methoxy]-5-fluoro-N-methylpyrimidin-4-amine (CID 162564036) is 2-[[3-(1,1-difluoroprop-2-enyl)-4-methoxyphenyl]methoxy]-5-fluoro-N-methylpyrimidin-4-amine.
What is the SMILES notation for 2-[[3-(1,1-difluoroprop-2-enyl)-4-methoxyphenyl]methoxy]-5-fluoro-N-methylpyrimidin-4-amine?
The canonical SMILES for 2-[[3-(1,1-difluoroprop-2-enyl)-4-methoxyphenyl]methoxy]-5-fluoro-N-methylpyrimidin-4-amine is C=CC(F)(F)c1cc(COc2ncc(F)c(NC)n2)ccc1OC.
What is the InChIKey of 2-[[3-(1,1-difluoroprop-2-enyl)-4-methoxyphenyl]methoxy]-5-fluoro-N-methylpyrimidin-4-amine?
The InChIKey is FLZBCQGHTFXQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O2/c1-4-16(18,19)11-7-10(5-6-13(11)23-3)9-24-15-21-8-12(17)14(20-2)22-15/h4-8H,1,9H2,2-3H3,(H,20,21,22).
What are the key properties of 2-[[3-(1,1-difluoroprop-2-enyl)-4-methoxyphenyl]methoxy]-5-fluoro-N-methylpyrimidin-4-amine?
2-[[3-(1,1-difluoroprop-2-enyl)-4-methoxyphenyl]methoxy]-5-fluoro-N-methylpyrimidin-4-amine has a molecular weight of 339.32 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,1-difluoroprop-2-enyl)-4-methoxyphenyl]methoxy]-5-fluoro-N-methylpyrimidin-4-amine is sourced from PubChem (CID 162564036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).