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

C22H29N3O4 — CID 22962408

IUPAC(E)-1-[2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]pyrimidin-5-yl]-N-methoxymethanimine
SMILESC/C=C/COc1cc(C)c(OCCCCOc2ncc(/C=N/OC)cn2)c(C)c1
InChIInChI=1S/C22H29N3O4/c1-5-6-9-27-20-12-17(2)21(18(3)13-20)28-10-7-8-11-29-22-23-14-19(15-24-22)16-25-26-4/h5-6,12-16H,7-11H2,1-4H3/b6-5+,25-16+
InChIKeyBDUMWVFSUZKHGC-SCJZVMIASA-N
MW399.49 g/mol
LogP4.27
Rot. Bonds12

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

(E)-1-[2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]pyrimidin-5-yl]-N-methoxymethanimine (PubChem CID 22962408) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is (E)-1-[2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]pyrimidin-5-yl]-N-methoxymethanimine.

Molecular Properties

Compound Name(E)-1-[2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]pyrimidin-5-yl]-N-methoxymethanimine
PubChem CID22962408
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name(E)-1-[2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]pyrimidin-5-yl]-N-methoxymethanimine
SMILESC/C=C/COc1cc(C)c(OCCCCOc2ncc(/C=N/OC)cn2)c(C)c1
InChIInChI=1S/C22H29N3O4/c1-5-6-9-27-20-12-17(2)21(18(3)13-20)28-10-7-8-11-29-22-23-14-19(15-24-22)16-25-26-4/h5-6,12-16H,7-11H2,1-4H3/b6-5+,25-16+
InChIKeyBDUMWVFSUZKHGC-SCJZVMIASA-N
XLogP4.27
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.27
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-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]pyrimidin-2-yl]-N-methoxymethanimine
CID 22962989
(E)-1-[5-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]pyrimidin-2-yl]-N-methoxymethanimine
CID 22962962
(E)-1-[6-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentyl]-3-pyridinyl]-N-methoxymethanimine
CID 22963027
(E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxymethanimine
CID 23379277
(E)-1-[4-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]propyl]phenyl]-N-methoxymethanimine
CID 23379304
(E)-3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-methoxypropan-1-imine
CID 59877744
(Z)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-N-methoxymethanimine
CID 91184024
3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-(2-methoxyiminoethyl)propan-1-amine
CID 161425468
(E)-1-[2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]phenyl]-N-methoxymethanimine
CID 23379236
(E)-1-[5-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]-1-methylpyrazol-3-yl]-N-methoxymethanimine
CID 23379380
4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-(2-methoxyiminoethyl)butan-1-amine
CID 158008725
(E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-3,5-dimethylphenyl]-N-methoxyethanimine
CID 22962827

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]pyrimidin-5-yl]-N-methoxymethanimine?
The IUPAC name of (E)-1-[2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]pyrimidin-5-yl]-N-methoxymethanimine (CID 22962408) is (E)-1-[2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]pyrimidin-5-yl]-N-methoxymethanimine.
What is the SMILES notation for (E)-1-[2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]pyrimidin-5-yl]-N-methoxymethanimine?
The canonical SMILES for (E)-1-[2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]pyrimidin-5-yl]-N-methoxymethanimine is C/C=C/COc1cc(C)c(OCCCCOc2ncc(/C=N/OC)cn2)c(C)c1.
What is the InChIKey of (E)-1-[2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]pyrimidin-5-yl]-N-methoxymethanimine?
The InChIKey is BDUMWVFSUZKHGC-SCJZVMIASA-N. The full InChI is InChI=1S/C22H29N3O4/c1-5-6-9-27-20-12-17(2)21(18(3)13-20)28-10-7-8-11-29-22-23-14-19(15-24-22)16-25-26-4/h5-6,12-16H,7-11H2,1-4H3/b6-5+,25-16+.
What are the key properties of (E)-1-[2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]pyrimidin-5-yl]-N-methoxymethanimine?
(E)-1-[2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]pyrimidin-5-yl]-N-methoxymethanimine has a molecular weight of 399.49 g/mol, XLogP of 4.27, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]pyrimidin-5-yl]-N-methoxymethanimine is sourced from PubChem (CID 22962408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).