1-[[1-[5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxypentan-3-one

C25H35FN4O3Si — CID 159098232

IUPAC1-[[1-[5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxypentan-3-one
SMILESCCC(=O)CCON=C1CN(c2ncc(-c3cccc(CO[Si](C)(C)C(C)(C)C)c3F)cn2)C1
InChIInChI=1S/C25H35FN4O3Si/c1-7-21(31)11-12-32-29-20-15-30(16-20)24-27-13-19(14-28-24)22-10-8-9-18(23(22)26)17-33-34(5,6)25(2,3)4/h8-10,13-14H,7,11-12,15-17H2,1-6H3
InChIKeyKCYFDVAPWDHQIW-UHFFFAOYSA-N
MW486.66 g/mol
LogP5.37
Rot. Bonds10

About 1-[[1-[5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxypentan-3-one

1-[[1-[5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxypentan-3-one (PubChem CID 159098232) has the molecular formula C25H35FN4O3Si and a molecular weight of 486.66 g/mol. Its IUPAC name is 1-[[1-[5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxypentan-3-one.

Molecular Properties

Compound Name1-[[1-[5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxypentan-3-one
PubChem CID159098232
Molecular FormulaC25H35FN4O3Si
Molecular Weight486.66 g/mol
Exact Mass486.25
IUPAC Name1-[[1-[5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxypentan-3-one
SMILESCCC(=O)CCON=C1CN(c2ncc(-c3cccc(CO[Si](C)(C)C(C)(C)C)c3F)cn2)C1
InChIInChI=1S/C25H35FN4O3Si/c1-7-21(31)11-12-32-29-20-15-30(16-20)24-27-13-19(14-28-24)22-10-8-9-18(23(22)26)17-33-34(5,6)25(2,3)4/h8-10,13-14H,7,11-12,15-17H2,1-6H3
InChIKeyKCYFDVAPWDHQIW-UHFFFAOYSA-N
XLogP5.37
TPSA76.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[2-fluoro-3-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(2-methoxyethoxy)piperidin-4-imine
CID 126562046
(Z)-but-2-enedioic acid;[2-fluoro-3-[2-(3-methoxyiminoazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 134584850
[2-fluoro-3-[2-[3-(3-hydroxypropoxyimino)azetidin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 158214988
CID 145243036
CID 145243036
2-[[1-[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxyacetic acid;hydrochloride
CID 159101833
1-[5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]-N-[(1-methylpyrazol-3-yl)methoxy]azetidin-2-imine
CID 175068274
[2-fluoro-3-[2-(4-propoxyiminopiperidin-1-yl)pyrimidin-5-yl]phenyl]methanol
CID 126562092
[2-fluoro-3-[2-[3-(1-morpholin-4-ylethoxyimino)azetidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 146027223
[2-[[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]-3-hydroxypropyl] formate
CID 126562870
5-[[[1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]oxolan-2-one
CID 126562146
[2-fluoro-3-[2-[3-[2-[2-(oxan-2-yloxy)ethoxy]ethoxyimino]azetidin-1-yl]pyrimidin-5-yl]phenyl]methanol
CID 126562913
[2-fluoro-3-[2-[3-(1-methylazetidin-3-yl)oxyiminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methanol
CID 126562530

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxypentan-3-one?
The IUPAC name of 1-[[1-[5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxypentan-3-one (CID 159098232) is 1-[[1-[5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxypentan-3-one.
What is the SMILES notation for 1-[[1-[5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxypentan-3-one?
The canonical SMILES for 1-[[1-[5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxypentan-3-one is CCC(=O)CCON=C1CN(c2ncc(-c3cccc(CO[Si](C)(C)C(C)(C)C)c3F)cn2)C1.
What is the InChIKey of 1-[[1-[5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxypentan-3-one?
The InChIKey is KCYFDVAPWDHQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN4O3Si/c1-7-21(31)11-12-32-29-20-15-30(16-20)24-27-13-19(14-28-24)22-10-8-9-18(23(22)26)17-33-34(5,6)25(2,3)4/h8-10,13-14H,7,11-12,15-17H2,1-6H3.
What are the key properties of 1-[[1-[5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxypentan-3-one?
1-[[1-[5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxypentan-3-one has a molecular weight of 486.66 g/mol, XLogP of 5.37, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxypentan-3-one is sourced from PubChem (CID 159098232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).