1-(4-methoxyphenyl)-N-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]oxyethanimine

C23H26N6O3 — CID 87578363

IUPAC1-(4-methoxyphenyl)-N-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]oxyethanimine
SMILESCOc1ccc(C(C)=NOc2ncnc(OC3CCN(c4ncccn4)CC3)c2C)cc1
InChIInChI=1S/C23H26N6O3/c1-16-21(31-20-9-13-29(14-10-20)23-24-11-4-12-25-23)26-15-27-22(16)32-28-17(2)18-5-7-19(30-3)8-6-18/h4-8,11-12,15,20H,9-10,13-14H2,1-3H3
InChIKeyGVYBTSDGDIGOIZ-UHFFFAOYSA-N
MW434.50 g/mol
LogP3.43
Rot. Bonds7

About 1-(4-methoxyphenyl)-N-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]oxyethanimine

1-(4-methoxyphenyl)-N-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]oxyethanimine (PubChem CID 87578363) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-N-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]oxyethanimine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-N-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]oxyethanimine
PubChem CID87578363
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Name1-(4-methoxyphenyl)-N-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]oxyethanimine
SMILESCOc1ccc(C(C)=NOc2ncnc(OC3CCN(c4ncccn4)CC3)c2C)cc1
InChIInChI=1S/C23H26N6O3/c1-16-21(31-20-9-13-29(14-10-20)23-24-11-4-12-25-23)26-15-27-22(16)32-28-17(2)18-5-7-19(30-3)8-6-18/h4-8,11-12,15,20H,9-10,13-14H2,1-3H3
InChIKeyGVYBTSDGDIGOIZ-UHFFFAOYSA-N
XLogP3.43
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.43
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-N-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]oxyethanimine?
The IUPAC name of 1-(4-methoxyphenyl)-N-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]oxyethanimine (CID 87578363) is 1-(4-methoxyphenyl)-N-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]oxyethanimine.
What is the SMILES notation for 1-(4-methoxyphenyl)-N-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]oxyethanimine?
The canonical SMILES for 1-(4-methoxyphenyl)-N-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]oxyethanimine is COc1ccc(C(C)=NOc2ncnc(OC3CCN(c4ncccn4)CC3)c2C)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-N-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]oxyethanimine?
The InChIKey is GVYBTSDGDIGOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3/c1-16-21(31-20-9-13-29(14-10-20)23-24-11-4-12-25-23)26-15-27-22(16)32-28-17(2)18-5-7-19(30-3)8-6-18/h4-8,11-12,15,20H,9-10,13-14H2,1-3H3.
What are the key properties of 1-(4-methoxyphenyl)-N-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]oxyethanimine?
1-(4-methoxyphenyl)-N-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]oxyethanimine has a molecular weight of 434.50 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-N-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]oxyethanimine is sourced from PubChem (CID 87578363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).