(E)-1-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-N-methoxy-1-(2-methyl-1,6,2-dioxazocan-5-yl)methanimine

C25H27FN4O5 — CID 172937317

IUPAC(E)-1-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-N-methoxy-1-(2-methyl-1,6,2-dioxazocan-5-yl)methanimine
SMILESCO/N=C(\c1ccccc1Oc1ncnc(Oc2ccccc2C)c1F)C1CCN(C)OCCO1
InChIInChI=1S/C25H27FN4O5/c1-17-8-4-6-10-19(17)34-24-22(26)25(28-16-27-24)35-20-11-7-5-9-18(20)23(29-31-3)21-12-13-30(2)33-15-14-32-21/h4-11,16,21H,12-15H2,1-3H3/b29-23+
InChIKeyXWHKXNWMLQICNB-BYNJWEBRSA-N
MW482.51 g/mol
LogP4.51
Rot. Bonds7

About (E)-1-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-N-methoxy-1-(2-methyl-1,6,2-dioxazocan-5-yl)methanimine

(E)-1-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-N-methoxy-1-(2-methyl-1,6,2-dioxazocan-5-yl)methanimine (PubChem CID 172937317) has the molecular formula C25H27FN4O5 and a molecular weight of 482.51 g/mol. Its IUPAC name is (E)-1-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-N-methoxy-1-(2-methyl-1,6,2-dioxazocan-5-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-N-methoxy-1-(2-methyl-1,6,2-dioxazocan-5-yl)methanimine
PubChem CID172937317
Molecular FormulaC25H27FN4O5
Molecular Weight482.51 g/mol
Exact Mass482.20
IUPAC Name(E)-1-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-N-methoxy-1-(2-methyl-1,6,2-dioxazocan-5-yl)methanimine
SMILESCO/N=C(\c1ccccc1Oc1ncnc(Oc2ccccc2C)c1F)C1CCN(C)OCCO1
InChIInChI=1S/C25H27FN4O5/c1-17-8-4-6-10-19(17)34-24-22(26)25(28-16-27-24)35-20-11-7-5-9-18(20)23(29-31-3)21-12-13-30(2)33-15-14-32-21/h4-11,16,21H,12-15H2,1-3H3/b29-23+
InChIKeyXWHKXNWMLQICNB-BYNJWEBRSA-N
XLogP4.51
TPSA87.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-1-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-N-methoxy-1-(2-methyl-1,6,2-dioxazocan-5-yl)methanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-N-methoxy-1-(2-methyl-1,6,2-dioxazocan-5-yl)methanimine?
The IUPAC name of (E)-1-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-N-methoxy-1-(2-methyl-1,6,2-dioxazocan-5-yl)methanimine (CID 172937317) is (E)-1-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-N-methoxy-1-(2-methyl-1,6,2-dioxazocan-5-yl)methanimine.
What is the SMILES notation for (E)-1-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-N-methoxy-1-(2-methyl-1,6,2-dioxazocan-5-yl)methanimine?
The canonical SMILES for (E)-1-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-N-methoxy-1-(2-methyl-1,6,2-dioxazocan-5-yl)methanimine is CO/N=C(\c1ccccc1Oc1ncnc(Oc2ccccc2C)c1F)C1CCN(C)OCCO1.
What is the InChIKey of (E)-1-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-N-methoxy-1-(2-methyl-1,6,2-dioxazocan-5-yl)methanimine?
The InChIKey is XWHKXNWMLQICNB-BYNJWEBRSA-N. The full InChI is InChI=1S/C25H27FN4O5/c1-17-8-4-6-10-19(17)34-24-22(26)25(28-16-27-24)35-20-11-7-5-9-18(20)23(29-31-3)21-12-13-30(2)33-15-14-32-21/h4-11,16,21H,12-15H2,1-3H3/b29-23+.
What are the key properties of (E)-1-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-N-methoxy-1-(2-methyl-1,6,2-dioxazocan-5-yl)methanimine?
(E)-1-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-N-methoxy-1-(2-methyl-1,6,2-dioxazocan-5-yl)methanimine has a molecular weight of 482.51 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-N-methoxy-1-(2-methyl-1,6,2-dioxazocan-5-yl)methanimine is sourced from PubChem (CID 172937317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).