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

C21H27N3O4 — CID 160976770

IUPAC1-[5-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]pyrimidin-2-yl]-N-methoxyethanimine
SMILESC/C=C/COc1cc(C)c(OCCOc2cnc(C(C)=NOC)nc2)c(C)c1
InChIInChI=1S/C21H27N3O4/c1-6-7-8-26-18-11-15(2)20(16(3)12-18)28-10-9-27-19-13-22-21(23-14-19)17(4)24-25-5/h6-7,11-14H,8-10H2,1-5H3/b7-6+,24-17?
InChIKeyIRLQFPNCKPCSCY-QQFRXKEJSA-N
MW385.46 g/mol
LogP3.88
Rot. Bonds10

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

1-[5-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]pyrimidin-2-yl]-N-methoxyethanimine (PubChem CID 160976770) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 1-[5-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]pyrimidin-2-yl]-N-methoxyethanimine.

Molecular Properties

Compound Name1-[5-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]pyrimidin-2-yl]-N-methoxyethanimine
PubChem CID160976770
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name1-[5-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]pyrimidin-2-yl]-N-methoxyethanimine
SMILESC/C=C/COc1cc(C)c(OCCOc2cnc(C(C)=NOC)nc2)c(C)c1
InChIInChI=1S/C21H27N3O4/c1-6-7-8-26-18-11-15(2)20(16(3)12-18)28-10-9-27-19-13-22-21(23-14-19)17(4)24-25-5/h6-7,11-14H,8-10H2,1-5H3/b7-6+,24-17?
InChIKeyIRLQFPNCKPCSCY-QQFRXKEJSA-N
XLogP3.88
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.88
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[5-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]-2-pyridinyl]-N-methoxyethanimine
CID 23379382
1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]phenyl]-N-methoxyethanimine
CID 159257232
(E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-3,5-dimethylphenyl]-N-methoxyethanimine
CID 22962827
(E)-1-[4-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]phenyl]-N-methoxyethanimine
CID 22962874
1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxyethanimine
CID 158579292
1-[6-[8-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]octoxy]-3-pyridinyl]-N-methoxyethanimine
CID 159592567
1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]-2,5-dimethylphenyl]-N-methoxyethanimine
CID 160806894
(E)-1-[3-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]phenyl]-N-methoxyethanimine
CID 23379289
1-[6-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]-3-pyridinyl]-N-methoxyethanimine
CID 158938958
1-[5-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]pyrazin-2-yl]-N-methoxyethanimine
CID 90874821
(E)-1-[6-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]pyridazin-3-yl]-N-methoxyethanimine
CID 22963002
(E)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]-1,2-oxazol-5-yl]-N-methoxyethanimine
CID 22962514

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]pyrimidin-2-yl]-N-methoxyethanimine?
The IUPAC name of 1-[5-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]pyrimidin-2-yl]-N-methoxyethanimine (CID 160976770) is 1-[5-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]pyrimidin-2-yl]-N-methoxyethanimine.
What is the SMILES notation for 1-[5-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]pyrimidin-2-yl]-N-methoxyethanimine?
The canonical SMILES for 1-[5-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]pyrimidin-2-yl]-N-methoxyethanimine is C/C=C/COc1cc(C)c(OCCOc2cnc(C(C)=NOC)nc2)c(C)c1.
What is the InChIKey of 1-[5-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]pyrimidin-2-yl]-N-methoxyethanimine?
The InChIKey is IRLQFPNCKPCSCY-QQFRXKEJSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-6-7-8-26-18-11-15(2)20(16(3)12-18)28-10-9-27-19-13-22-21(23-14-19)17(4)24-25-5/h6-7,11-14H,8-10H2,1-5H3/b7-6+,24-17?.
What are the key properties of 1-[5-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]pyrimidin-2-yl]-N-methoxyethanimine?
1-[5-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]pyrimidin-2-yl]-N-methoxyethanimine has a molecular weight of 385.46 g/mol, XLogP of 3.88, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]pyrimidin-2-yl]-N-methoxyethanimine is sourced from PubChem (CID 160976770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).