4-[6-amino-5-[1-(3-fluoro-2,6-dimethylphenyl)ethenoxy]-3-pyridinyl]-2-methylbut-3-yn-2-ol

C20H21FN2O2 — CID 163525449

IUPAC4-[6-amino-5-[1-(3-fluoro-2,6-dimethylphenyl)ethenoxy]-3-pyridinyl]-2-methylbut-3-yn-2-ol
SMILESC=C(Oc1cc(C#CC(C)(C)O)cnc1N)c1c(C)ccc(F)c1C
InChIInChI=1S/C20H21FN2O2/c1-12-6-7-16(21)13(2)18(12)14(3)25-17-10-15(11-23-19(17)22)8-9-20(4,5)24/h6-7,10-11,24H,3H2,1-2,4-5H3,(H2,22,23)
InChIKeyDOIVRQGNHWADFS-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.59
Rot. Bonds3

About 4-[6-amino-5-[1-(3-fluoro-2,6-dimethylphenyl)ethenoxy]-3-pyridinyl]-2-methylbut-3-yn-2-ol

4-[6-amino-5-[1-(3-fluoro-2,6-dimethylphenyl)ethenoxy]-3-pyridinyl]-2-methylbut-3-yn-2-ol (PubChem CID 163525449) has the molecular formula C20H21FN2O2 and a molecular weight of 340.40 g/mol. Its IUPAC name is 4-[6-amino-5-[1-(3-fluoro-2,6-dimethylphenyl)ethenoxy]-3-pyridinyl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[6-amino-5-[1-(3-fluoro-2,6-dimethylphenyl)ethenoxy]-3-pyridinyl]-2-methylbut-3-yn-2-ol
PubChem CID163525449
Molecular FormulaC20H21FN2O2
Molecular Weight340.40 g/mol
Exact Mass340.16
IUPAC Name4-[6-amino-5-[1-(3-fluoro-2,6-dimethylphenyl)ethenoxy]-3-pyridinyl]-2-methylbut-3-yn-2-ol
SMILESC=C(Oc1cc(C#CC(C)(C)O)cnc1N)c1c(C)ccc(F)c1C
InChIInChI=1S/C20H21FN2O2/c1-12-6-7-16(21)13(2)18(12)14(3)25-17-10-15(11-23-19(17)22)8-9-20(4,5)24/h6-7,10-11,24H,3H2,1-2,4-5H3,(H2,22,23)
InChIKeyDOIVRQGNHWADFS-UHFFFAOYSA-N
XLogP3.59
TPSA68.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-5-[1-(3-fluoro-2,6-dimethylphenyl)ethenoxy]-3-pyridinyl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[6-amino-5-[1-(3-fluoro-2,6-dimethylphenyl)ethenoxy]-3-pyridinyl]-2-methylbut-3-yn-2-ol (CID 163525449) is 4-[6-amino-5-[1-(3-fluoro-2,6-dimethylphenyl)ethenoxy]-3-pyridinyl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[6-amino-5-[1-(3-fluoro-2,6-dimethylphenyl)ethenoxy]-3-pyridinyl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[6-amino-5-[1-(3-fluoro-2,6-dimethylphenyl)ethenoxy]-3-pyridinyl]-2-methylbut-3-yn-2-ol is C=C(Oc1cc(C#CC(C)(C)O)cnc1N)c1c(C)ccc(F)c1C.
What is the InChIKey of 4-[6-amino-5-[1-(3-fluoro-2,6-dimethylphenyl)ethenoxy]-3-pyridinyl]-2-methylbut-3-yn-2-ol?
The InChIKey is DOIVRQGNHWADFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O2/c1-12-6-7-16(21)13(2)18(12)14(3)25-17-10-15(11-23-19(17)22)8-9-20(4,5)24/h6-7,10-11,24H,3H2,1-2,4-5H3,(H2,22,23).
What are the key properties of 4-[6-amino-5-[1-(3-fluoro-2,6-dimethylphenyl)ethenoxy]-3-pyridinyl]-2-methylbut-3-yn-2-ol?
4-[6-amino-5-[1-(3-fluoro-2,6-dimethylphenyl)ethenoxy]-3-pyridinyl]-2-methylbut-3-yn-2-ol has a molecular weight of 340.40 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-5-[1-(3-fluoro-2,6-dimethylphenyl)ethenoxy]-3-pyridinyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 163525449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).