(E)-1-[5-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]pyrimidin-2-yl]-N-methoxymethanimine

C24H33N3O4 — CID 22962962

About (E)-1-[5-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]pyrimidin-2-yl]-N-methoxymethanimine

(E)-1-[5-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]pyrimidin-2-yl]-N-methoxymethanimine (PubChem CID 22962962) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is (E)-1-[5-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]pyrimidin-2-yl]-N-methoxymethanimine.

Molecular Properties

• Compound Name: (E)-1-[5-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]pyrimidin-2-yl]-N-methoxymethanimine
• PubChem CID: 22962962
• Molecular Formula: C24H33N3O4
• Molecular Weight: 427.55 g/mol
• Exact Mass: 427.25
• IUPAC Name: (E)-1-[5-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]pyrimidin-2-yl]-N-methoxymethanimine
• SMILES: C/C=C/COc1cc(C)c(OCCCCCCOc2cnc(/C=N/OC)nc2)c(C)c1
• InChI: InChI=1S/C24H33N3O4/c1-5-6-11-29-21-14-19(2)24(20(3)15-21)31-13-10-8-7-9-12-30-22-16-25-23(26-17-22)18-27-28-4/h5-6,14-18H,7-13H2,1-4H3/b6-5+,27-18+
• InChIKey: ZSIZINRQPWSLAD-ZKWJLYROSA-N
• XLogP: 5.05
• TPSA: 75.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.55
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]pyrimidin-2-yl]-N-methoxymethanimine?

The IUPAC name of (E)-1-[5-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]pyrimidin-2-yl]-N-methoxymethanimine (CID 22962962) is (E)-1-[5-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]pyrimidin-2-yl]-N-methoxymethanimine.

What is the SMILES notation for (E)-1-[5-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]pyrimidin-2-yl]-N-methoxymethanimine?

The canonical SMILES for (E)-1-[5-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]pyrimidin-2-yl]-N-methoxymethanimine is C/C=C/COc1cc(C)c(OCCCCCCOc2cnc(/C=N/OC)nc2)c(C)c1.

What is the InChIKey of (E)-1-[5-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]pyrimidin-2-yl]-N-methoxymethanimine?

The InChIKey is ZSIZINRQPWSLAD-ZKWJLYROSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-5-6-11-29-21-14-19(2)24(20(3)15-21)31-13-10-8-7-9-12-30-22-16-25-23(26-17-22)18-27-28-4/h5-6,14-18H,7-13H2,1-4H3/b6-5+,27-18+.

What are the key properties of (E)-1-[5-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]pyrimidin-2-yl]-N-methoxymethanimine?

(E)-1-[5-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]pyrimidin-2-yl]-N-methoxymethanimine has a molecular weight of 427.55 g/mol, XLogP of 5.05, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[5-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]pyrimidin-2-yl]-N-methoxymethanimine is sourced from PubChem (CID 22962962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).