[2-fluoro-3-[2-[3-(1-methylazetidin-3-yl)oxyiminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methanol

C18H20FN5O2 — CID 126562530

IUPAC[2-fluoro-3-[2-[3-(1-methylazetidin-3-yl)oxyiminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methanol
SMILESCN1CC(ON=C2CN(c3ncc(-c4cccc(CO)c4F)cn3)C2)C1
InChIInChI=1S/C18H20FN5O2/c1-23-9-15(10-23)26-22-14-7-24(8-14)18-20-5-13(6-21-18)16-4-2-3-12(11-25)17(16)19/h2-6,15,25H,7-11H2,1H3
InChIKeyRBOWTWFCIRWPHO-UHFFFAOYSA-N
MW357.39 g/mol
LogP1.28
Rot. Bonds5

About [2-fluoro-3-[2-[3-(1-methylazetidin-3-yl)oxyiminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methanol

[2-fluoro-3-[2-[3-(1-methylazetidin-3-yl)oxyiminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methanol (PubChem CID 126562530) has the molecular formula C18H20FN5O2 and a molecular weight of 357.39 g/mol. Its IUPAC name is [2-fluoro-3-[2-[3-(1-methylazetidin-3-yl)oxyiminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methanol.

Molecular Properties

Compound Name[2-fluoro-3-[2-[3-(1-methylazetidin-3-yl)oxyiminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methanol
PubChem CID126562530
Molecular FormulaC18H20FN5O2
Molecular Weight357.39 g/mol
Exact Mass357.16
IUPAC Name[2-fluoro-3-[2-[3-(1-methylazetidin-3-yl)oxyiminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methanol
SMILESCN1CC(ON=C2CN(c3ncc(-c4cccc(CO)c4F)cn3)C2)C1
InChIInChI=1S/C18H20FN5O2/c1-23-9-15(10-23)26-22-14-7-24(8-14)18-20-5-13(6-21-18)16-4-2-3-12(11-25)17(16)19/h2-6,15,25H,7-11H2,1H3
InChIKeyRBOWTWFCIRWPHO-UHFFFAOYSA-N
XLogP1.28
TPSA74.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-[2-[3-(1-methylazetidin-3-yl)oxyiminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methanol?
The IUPAC name of [2-fluoro-3-[2-[3-(1-methylazetidin-3-yl)oxyiminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methanol (CID 126562530) is [2-fluoro-3-[2-[3-(1-methylazetidin-3-yl)oxyiminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methanol.
What is the SMILES notation for [2-fluoro-3-[2-[3-(1-methylazetidin-3-yl)oxyiminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methanol?
The canonical SMILES for [2-fluoro-3-[2-[3-(1-methylazetidin-3-yl)oxyiminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methanol is CN1CC(ON=C2CN(c3ncc(-c4cccc(CO)c4F)cn3)C2)C1.
What is the InChIKey of [2-fluoro-3-[2-[3-(1-methylazetidin-3-yl)oxyiminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methanol?
The InChIKey is RBOWTWFCIRWPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O2/c1-23-9-15(10-23)26-22-14-7-24(8-14)18-20-5-13(6-21-18)16-4-2-3-12(11-25)17(16)19/h2-6,15,25H,7-11H2,1H3.
What are the key properties of [2-fluoro-3-[2-[3-(1-methylazetidin-3-yl)oxyiminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methanol?
[2-fluoro-3-[2-[3-(1-methylazetidin-3-yl)oxyiminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methanol has a molecular weight of 357.39 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-[2-[3-(1-methylazetidin-3-yl)oxyiminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methanol is sourced from PubChem (CID 126562530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).