1-[5-[2-fluoro-3-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(2-methoxyethoxy)piperidin-4-imine

C20H25FN4O3 — CID 126562046

IUPAC1-[5-[2-fluoro-3-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(2-methoxyethoxy)piperidin-4-imine
SMILESCOCCON=C1CCN(c2ncc(-c3cccc(COC)c3F)cn2)CC1
InChIInChI=1S/C20H25FN4O3/c1-26-10-11-28-24-17-6-8-25(9-7-17)20-22-12-16(13-23-20)18-5-3-4-15(14-27-2)19(18)21/h3-5,12-13H,6-11,14H2,1-2H3
InChIKeyNMZFTIYYFXKMLY-UHFFFAOYSA-N
MW388.44 g/mol
LogP3.05
Rot. Bonds8

About 1-[5-[2-fluoro-3-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(2-methoxyethoxy)piperidin-4-imine

1-[5-[2-fluoro-3-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(2-methoxyethoxy)piperidin-4-imine (PubChem CID 126562046) has the molecular formula C20H25FN4O3 and a molecular weight of 388.44 g/mol. Its IUPAC name is 1-[5-[2-fluoro-3-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(2-methoxyethoxy)piperidin-4-imine.

Molecular Properties

Compound Name1-[5-[2-fluoro-3-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(2-methoxyethoxy)piperidin-4-imine
PubChem CID126562046
Molecular FormulaC20H25FN4O3
Molecular Weight388.44 g/mol
Exact Mass388.19
IUPAC Name1-[5-[2-fluoro-3-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(2-methoxyethoxy)piperidin-4-imine
SMILESCOCCON=C1CCN(c2ncc(-c3cccc(COC)c3F)cn2)CC1
InChIInChI=1S/C20H25FN4O3/c1-26-10-11-28-24-17-6-8-25(9-7-17)20-22-12-16(13-23-20)18-5-3-4-15(14-27-2)19(18)21/h3-5,12-13H,6-11,14H2,1-2H3
InChIKeyNMZFTIYYFXKMLY-UHFFFAOYSA-N
XLogP3.05
TPSA69.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 53.05
H-Bond Donors ≤ 50
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 1-[5-[2-fluoro-3-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(2-methoxyethoxy)piperidin-4-imine?
The IUPAC name of 1-[5-[2-fluoro-3-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(2-methoxyethoxy)piperidin-4-imine (CID 126562046) is 1-[5-[2-fluoro-3-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(2-methoxyethoxy)piperidin-4-imine.
What is the SMILES notation for 1-[5-[2-fluoro-3-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(2-methoxyethoxy)piperidin-4-imine?
The canonical SMILES for 1-[5-[2-fluoro-3-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(2-methoxyethoxy)piperidin-4-imine is COCCON=C1CCN(c2ncc(-c3cccc(COC)c3F)cn2)CC1.
What is the InChIKey of 1-[5-[2-fluoro-3-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(2-methoxyethoxy)piperidin-4-imine?
The InChIKey is NMZFTIYYFXKMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O3/c1-26-10-11-28-24-17-6-8-25(9-7-17)20-22-12-16(13-23-20)18-5-3-4-15(14-27-2)19(18)21/h3-5,12-13H,6-11,14H2,1-2H3.
What are the key properties of 1-[5-[2-fluoro-3-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(2-methoxyethoxy)piperidin-4-imine?
1-[5-[2-fluoro-3-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(2-methoxyethoxy)piperidin-4-imine has a molecular weight of 388.44 g/mol, XLogP of 3.05, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-fluoro-3-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(2-methoxyethoxy)piperidin-4-imine is sourced from PubChem (CID 126562046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).