[3-[2-(4-ethoxyiminopiperidin-1-yl)pyrimidin-5-yl]-2-fluorophenyl]methanol

C18H21FN4O2 — CID 126564839

IUPAC[3-[2-(4-ethoxyiminopiperidin-1-yl)pyrimidin-5-yl]-2-fluorophenyl]methanol
SMILESCCON=C1CCN(c2ncc(-c3cccc(CO)c3F)cn2)CC1
InChIInChI=1S/C18H21FN4O2/c1-2-25-22-15-6-8-23(9-7-15)18-20-10-14(11-21-18)16-5-3-4-13(12-24)17(16)19/h3-5,10-11,24H,2,6-9,12H2,1H3
InChIKeyZFSSDUCVXNXMEK-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.77
Rot. Bonds5

About [3-[2-(4-ethoxyiminopiperidin-1-yl)pyrimidin-5-yl]-2-fluorophenyl]methanol

[3-[2-(4-ethoxyiminopiperidin-1-yl)pyrimidin-5-yl]-2-fluorophenyl]methanol (PubChem CID 126564839) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is [3-[2-(4-ethoxyiminopiperidin-1-yl)pyrimidin-5-yl]-2-fluorophenyl]methanol.

Molecular Properties

Compound Name[3-[2-(4-ethoxyiminopiperidin-1-yl)pyrimidin-5-yl]-2-fluorophenyl]methanol
PubChem CID126564839
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Name[3-[2-(4-ethoxyiminopiperidin-1-yl)pyrimidin-5-yl]-2-fluorophenyl]methanol
SMILESCCON=C1CCN(c2ncc(-c3cccc(CO)c3F)cn2)CC1
InChIInChI=1S/C18H21FN4O2/c1-2-25-22-15-6-8-23(9-7-15)18-20-10-14(11-21-18)16-5-3-4-13(12-24)17(16)19/h3-5,10-11,24H,2,6-9,12H2,1H3
InChIKeyZFSSDUCVXNXMEK-UHFFFAOYSA-N
XLogP2.77
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [3-[2-(4-ethoxyiminopiperidin-1-yl)pyrimidin-5-yl]-2-fluorophenyl]methanol?
The IUPAC name of [3-[2-(4-ethoxyiminopiperidin-1-yl)pyrimidin-5-yl]-2-fluorophenyl]methanol (CID 126564839) is [3-[2-(4-ethoxyiminopiperidin-1-yl)pyrimidin-5-yl]-2-fluorophenyl]methanol.
What is the SMILES notation for [3-[2-(4-ethoxyiminopiperidin-1-yl)pyrimidin-5-yl]-2-fluorophenyl]methanol?
The canonical SMILES for [3-[2-(4-ethoxyiminopiperidin-1-yl)pyrimidin-5-yl]-2-fluorophenyl]methanol is CCON=C1CCN(c2ncc(-c3cccc(CO)c3F)cn2)CC1.
What is the InChIKey of [3-[2-(4-ethoxyiminopiperidin-1-yl)pyrimidin-5-yl]-2-fluorophenyl]methanol?
The InChIKey is ZFSSDUCVXNXMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O2/c1-2-25-22-15-6-8-23(9-7-15)18-20-10-14(11-21-18)16-5-3-4-13(12-24)17(16)19/h3-5,10-11,24H,2,6-9,12H2,1H3.
What are the key properties of [3-[2-(4-ethoxyiminopiperidin-1-yl)pyrimidin-5-yl]-2-fluorophenyl]methanol?
[3-[2-(4-ethoxyiminopiperidin-1-yl)pyrimidin-5-yl]-2-fluorophenyl]methanol has a molecular weight of 344.39 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(4-ethoxyiminopiperidin-1-yl)pyrimidin-5-yl]-2-fluorophenyl]methanol is sourced from PubChem (CID 126564839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).