N-(1-benzylazetidin-3-yl)oxy-1-[5-(2-fluorophenyl)pyrimidin-2-yl]azetidin-3-imine

C23H22FN5O — CID 134584907

IUPACN-(1-benzylazetidin-3-yl)oxy-1-[5-(2-fluorophenyl)pyrimidin-2-yl]azetidin-3-imine
SMILESFc1ccccc1-c1cnc(N2CC(=NOC3CN(Cc4ccccc4)C3)C2)nc1
InChIInChI=1S/C23H22FN5O/c24-22-9-5-4-8-21(22)18-10-25-23(26-11-18)29-13-19(14-29)27-30-20-15-28(16-20)12-17-6-2-1-3-7-17/h1-11,20H,12-16H2
InChIKeyGZPIRGYUOBMSTR-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.36
Rot. Bonds6

About N-(1-benzylazetidin-3-yl)oxy-1-[5-(2-fluorophenyl)pyrimidin-2-yl]azetidin-3-imine

N-(1-benzylazetidin-3-yl)oxy-1-[5-(2-fluorophenyl)pyrimidin-2-yl]azetidin-3-imine (PubChem CID 134584907) has the molecular formula C23H22FN5O and a molecular weight of 403.46 g/mol. Its IUPAC name is N-(1-benzylazetidin-3-yl)oxy-1-[5-(2-fluorophenyl)pyrimidin-2-yl]azetidin-3-imine.

Molecular Properties

Compound NameN-(1-benzylazetidin-3-yl)oxy-1-[5-(2-fluorophenyl)pyrimidin-2-yl]azetidin-3-imine
PubChem CID134584907
Molecular FormulaC23H22FN5O
Molecular Weight403.46 g/mol
Exact Mass403.18
IUPAC NameN-(1-benzylazetidin-3-yl)oxy-1-[5-(2-fluorophenyl)pyrimidin-2-yl]azetidin-3-imine
SMILESFc1ccccc1-c1cnc(N2CC(=NOC3CN(Cc4ccccc4)C3)C2)nc1
InChIInChI=1S/C23H22FN5O/c24-22-9-5-4-8-21(22)18-10-25-23(26-11-18)29-13-19(14-29)27-30-20-15-28(16-20)12-17-6-2-1-3-7-17/h1-11,20H,12-16H2
InChIKeyGZPIRGYUOBMSTR-UHFFFAOYSA-N
XLogP3.36
TPSA53.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.36
H-Bond Donors ≤ 50
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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Related Compounds

[2-fluoro-3-[2-[3-(1-methylsulfanylazetidin-3-yl)oxyiminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 126562077
CID 145243036
CID 145243036
[3-[2-[3-[2-(3-ethylazetidin-1-yl)ethoxyimino]azetidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methanol
CID 134591714
2-[(3R)-1-benzylpiperidin-3-yl]-3-(2-fluorophenyl)pyrazine
CID 95818585
5-[[[1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]oxolan-2-one
CID 126562146
(Z)-but-2-enedioic acid;[2-fluoro-3-[2-(3-methoxyiminoazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 134584850
2-(4-benzylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine
CID 46838882
(1-benzylpiperidin-4-yl) (2R,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 166704572
1-benzyl-3,4-diphenylpyrrolidine
CID 5136126
1-benzylazepane-3,4,5,6-tetrol
CID 18417354
(3S,4R,5R,6S)-1-benzylazepane-3,4,5,6-tetrol
CID 10824756
(3R,4R)-1-benzyl-3,4-bis(chloromethyl)pyrrolidine
CID 98044022

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylazetidin-3-yl)oxy-1-[5-(2-fluorophenyl)pyrimidin-2-yl]azetidin-3-imine?
The IUPAC name of N-(1-benzylazetidin-3-yl)oxy-1-[5-(2-fluorophenyl)pyrimidin-2-yl]azetidin-3-imine (CID 134584907) is N-(1-benzylazetidin-3-yl)oxy-1-[5-(2-fluorophenyl)pyrimidin-2-yl]azetidin-3-imine.
What is the SMILES notation for N-(1-benzylazetidin-3-yl)oxy-1-[5-(2-fluorophenyl)pyrimidin-2-yl]azetidin-3-imine?
The canonical SMILES for N-(1-benzylazetidin-3-yl)oxy-1-[5-(2-fluorophenyl)pyrimidin-2-yl]azetidin-3-imine is Fc1ccccc1-c1cnc(N2CC(=NOC3CN(Cc4ccccc4)C3)C2)nc1.
What is the InChIKey of N-(1-benzylazetidin-3-yl)oxy-1-[5-(2-fluorophenyl)pyrimidin-2-yl]azetidin-3-imine?
The InChIKey is GZPIRGYUOBMSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O/c24-22-9-5-4-8-21(22)18-10-25-23(26-11-18)29-13-19(14-29)27-30-20-15-28(16-20)12-17-6-2-1-3-7-17/h1-11,20H,12-16H2.
What are the key properties of N-(1-benzylazetidin-3-yl)oxy-1-[5-(2-fluorophenyl)pyrimidin-2-yl]azetidin-3-imine?
N-(1-benzylazetidin-3-yl)oxy-1-[5-(2-fluorophenyl)pyrimidin-2-yl]azetidin-3-imine has a molecular weight of 403.46 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylazetidin-3-yl)oxy-1-[5-(2-fluorophenyl)pyrimidin-2-yl]azetidin-3-imine is sourced from PubChem (CID 134584907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).