[3-[2-[3-[2-(3-ethylazetidin-1-yl)ethoxyimino]azetidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methanol

C21H26FN5O2 — CID 134591714

IUPAC[3-[2-[3-[2-(3-ethylazetidin-1-yl)ethoxyimino]azetidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methanol
SMILESCCC1CN(CCON=C2CN(c3ncc(-c4cccc(CO)c4F)cn3)C2)C1
InChIInChI=1S/C21H26FN5O2/c1-2-15-10-26(11-15)6-7-29-25-18-12-27(13-18)21-23-8-17(9-24-21)19-5-3-4-16(14-28)20(19)22/h3-5,8-9,15,28H,2,6-7,10-14H2,1H3
InChIKeyLJABNBHRXZUZOO-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.31
Rot. Bonds8

About [3-[2-[3-[2-(3-ethylazetidin-1-yl)ethoxyimino]azetidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methanol

[3-[2-[3-[2-(3-ethylazetidin-1-yl)ethoxyimino]azetidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methanol (PubChem CID 134591714) has the molecular formula C21H26FN5O2 and a molecular weight of 399.47 g/mol. Its IUPAC name is [3-[2-[3-[2-(3-ethylazetidin-1-yl)ethoxyimino]azetidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methanol.

Molecular Properties

Compound Name[3-[2-[3-[2-(3-ethylazetidin-1-yl)ethoxyimino]azetidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methanol
PubChem CID134591714
Molecular FormulaC21H26FN5O2
Molecular Weight399.47 g/mol
Exact Mass399.21
IUPAC Name[3-[2-[3-[2-(3-ethylazetidin-1-yl)ethoxyimino]azetidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methanol
SMILESCCC1CN(CCON=C2CN(c3ncc(-c4cccc(CO)c4F)cn3)C2)C1
InChIInChI=1S/C21H26FN5O2/c1-2-15-10-26(11-15)6-7-29-25-18-12-27(13-18)21-23-8-17(9-24-21)19-5-3-4-16(14-28)20(19)22/h3-5,8-9,15,28H,2,6-7,10-14H2,1H3
InChIKeyLJABNBHRXZUZOO-UHFFFAOYSA-N
XLogP2.31
TPSA74.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[2-(3-ethylazetidin-1-yl)ethoxyimino]azetidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methanol?
The IUPAC name of [3-[2-[3-[2-(3-ethylazetidin-1-yl)ethoxyimino]azetidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methanol (CID 134591714) is [3-[2-[3-[2-(3-ethylazetidin-1-yl)ethoxyimino]azetidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methanol.
What is the SMILES notation for [3-[2-[3-[2-(3-ethylazetidin-1-yl)ethoxyimino]azetidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methanol?
The canonical SMILES for [3-[2-[3-[2-(3-ethylazetidin-1-yl)ethoxyimino]azetidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methanol is CCC1CN(CCON=C2CN(c3ncc(-c4cccc(CO)c4F)cn3)C2)C1.
What is the InChIKey of [3-[2-[3-[2-(3-ethylazetidin-1-yl)ethoxyimino]azetidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methanol?
The InChIKey is LJABNBHRXZUZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O2/c1-2-15-10-26(11-15)6-7-29-25-18-12-27(13-18)21-23-8-17(9-24-21)19-5-3-4-16(14-28)20(19)22/h3-5,8-9,15,28H,2,6-7,10-14H2,1H3.
What are the key properties of [3-[2-[3-[2-(3-ethylazetidin-1-yl)ethoxyimino]azetidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methanol?
[3-[2-[3-[2-(3-ethylazetidin-1-yl)ethoxyimino]azetidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methanol has a molecular weight of 399.47 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[3-[2-(3-ethylazetidin-1-yl)ethoxyimino]azetidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methanol is sourced from PubChem (CID 134591714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).