[2-fluoro-3-[2-(4-pyrimidin-2-yloxyiminopiperidin-1-yl)pyrimidin-5-yl]phenyl]methanol

C20H19FN6O2 — CID 126562987

IUPAC[2-fluoro-3-[2-(4-pyrimidin-2-yloxyiminopiperidin-1-yl)pyrimidin-5-yl]phenyl]methanol
SMILESOCc1cccc(-c2cnc(N3CCC(=NOc4ncccn4)CC3)nc2)c1F
InChIInChI=1S/C20H19FN6O2/c21-18-14(13-28)3-1-4-17(18)15-11-24-19(25-12-15)27-9-5-16(6-10-27)26-29-20-22-7-2-8-23-20/h1-4,7-8,11-12,28H,5-6,9-10,13H2
InChIKeyJIUPJRMCXLCAAP-UHFFFAOYSA-N
MW394.41 g/mol
LogP2.60
Rot. Bonds5

About [2-fluoro-3-[2-(4-pyrimidin-2-yloxyiminopiperidin-1-yl)pyrimidin-5-yl]phenyl]methanol

[2-fluoro-3-[2-(4-pyrimidin-2-yloxyiminopiperidin-1-yl)pyrimidin-5-yl]phenyl]methanol (PubChem CID 126562987) has the molecular formula C20H19FN6O2 and a molecular weight of 394.41 g/mol. Its IUPAC name is [2-fluoro-3-[2-(4-pyrimidin-2-yloxyiminopiperidin-1-yl)pyrimidin-5-yl]phenyl]methanol.

Molecular Properties

Compound Name[2-fluoro-3-[2-(4-pyrimidin-2-yloxyiminopiperidin-1-yl)pyrimidin-5-yl]phenyl]methanol
PubChem CID126562987
Molecular FormulaC20H19FN6O2
Molecular Weight394.41 g/mol
Exact Mass394.16
IUPAC Name[2-fluoro-3-[2-(4-pyrimidin-2-yloxyiminopiperidin-1-yl)pyrimidin-5-yl]phenyl]methanol
SMILESOCc1cccc(-c2cnc(N3CCC(=NOc4ncccn4)CC3)nc2)c1F
InChIInChI=1S/C20H19FN6O2/c21-18-14(13-28)3-1-4-17(18)15-11-24-19(25-12-15)27-9-5-16(6-10-27)26-29-20-22-7-2-8-23-20/h1-4,7-8,11-12,28H,5-6,9-10,13H2
InChIKeyJIUPJRMCXLCAAP-UHFFFAOYSA-N
XLogP2.60
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(4-pyrimidin-2-yloxyiminopiperidin-1-yl)pyrimidin-5-yl]phenyl]methanol?
The IUPAC name of [2-fluoro-3-[2-(4-pyrimidin-2-yloxyiminopiperidin-1-yl)pyrimidin-5-yl]phenyl]methanol (CID 126562987) is [2-fluoro-3-[2-(4-pyrimidin-2-yloxyiminopiperidin-1-yl)pyrimidin-5-yl]phenyl]methanol.
What is the SMILES notation for [2-fluoro-3-[2-(4-pyrimidin-2-yloxyiminopiperidin-1-yl)pyrimidin-5-yl]phenyl]methanol?
The canonical SMILES for [2-fluoro-3-[2-(4-pyrimidin-2-yloxyiminopiperidin-1-yl)pyrimidin-5-yl]phenyl]methanol is OCc1cccc(-c2cnc(N3CCC(=NOc4ncccn4)CC3)nc2)c1F.
What is the InChIKey of [2-fluoro-3-[2-(4-pyrimidin-2-yloxyiminopiperidin-1-yl)pyrimidin-5-yl]phenyl]methanol?
The InChIKey is JIUPJRMCXLCAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O2/c21-18-14(13-28)3-1-4-17(18)15-11-24-19(25-12-15)27-9-5-16(6-10-27)26-29-20-22-7-2-8-23-20/h1-4,7-8,11-12,28H,5-6,9-10,13H2.
What are the key properties of [2-fluoro-3-[2-(4-pyrimidin-2-yloxyiminopiperidin-1-yl)pyrimidin-5-yl]phenyl]methanol?
[2-fluoro-3-[2-(4-pyrimidin-2-yloxyiminopiperidin-1-yl)pyrimidin-5-yl]phenyl]methanol has a molecular weight of 394.41 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-[2-(4-pyrimidin-2-yloxyiminopiperidin-1-yl)pyrimidin-5-yl]phenyl]methanol is sourced from PubChem (CID 126562987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).