1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxy-1-[2-(4-phenylmethoxypyrimidin-2-yl)oxyphenyl]methanimine

C22H20N4O5 — CID 72607694

IUPAC1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxy-1-[2-(4-phenylmethoxypyrimidin-2-yl)oxyphenyl]methanimine
SMILESCON=C(C1=NOCCO1)c1ccccc1Oc1nccc(OCc2ccccc2)n1
InChIInChI=1S/C22H20N4O5/c1-27-25-20(21-26-30-14-13-28-21)17-9-5-6-10-18(17)31-22-23-12-11-19(24-22)29-15-16-7-3-2-4-8-16/h2-12H,13-15H2,1H3
InChIKeyMWJQEZMQYIKEJI-UHFFFAOYSA-N
MW420.43 g/mol
LogP3.56
Rot. Bonds8

About 1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxy-1-[2-(4-phenylmethoxypyrimidin-2-yl)oxyphenyl]methanimine

1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxy-1-[2-(4-phenylmethoxypyrimidin-2-yl)oxyphenyl]methanimine (PubChem CID 72607694) has the molecular formula C22H20N4O5 and a molecular weight of 420.43 g/mol. Its IUPAC name is 1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxy-1-[2-(4-phenylmethoxypyrimidin-2-yl)oxyphenyl]methanimine.

Molecular Properties

Compound Name1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxy-1-[2-(4-phenylmethoxypyrimidin-2-yl)oxyphenyl]methanimine
PubChem CID72607694
Molecular FormulaC22H20N4O5
Molecular Weight420.43 g/mol
Exact Mass420.14
IUPAC Name1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxy-1-[2-(4-phenylmethoxypyrimidin-2-yl)oxyphenyl]methanimine
SMILESCON=C(C1=NOCCO1)c1ccccc1Oc1nccc(OCc2ccccc2)n1
InChIInChI=1S/C22H20N4O5/c1-27-25-20(21-26-30-14-13-28-21)17-9-5-6-10-18(17)31-22-23-12-11-19(24-22)29-15-16-7-3-2-4-8-16/h2-12H,13-15H2,1H3
InChIKeyMWJQEZMQYIKEJI-UHFFFAOYSA-N
XLogP3.56
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 53.56
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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Related Compounds

(E)-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-1-[2-[6-[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenoxy]-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine
CID 172949839
2-[C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenol;N-methoxy-1-benzofuran-3-imine
CID 158045986
benzyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(N-methoxy-C-methylcarbonimidoyl)benzoate
CID 139714669
4,6-dimethoxy-2-phenylmethoxypyrimidine
CID 19977712
methyl N-[4-[[methoxy-(2-phenylmethoxyphenyl)methylidene]amino]cyclohexa-1,3-dien-1-yl]-2-phenylmethoxybenzenecarboximidate
CID 144967866
2-[(4-tert-butylphenyl)methoxy]-4-methoxypyrimidine
CID 167427720
2-(4-methoxypyrimidin-2-yl)oxy-3-methylbenzoic acid
CID 114048962
N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-phenylmethoxypyrimidin-2-amine
CID 133459100
[3,4-bis(phenylmethoxy)-2-pyridinyl]methanol
CID 11324699
2-methoxyimino-2-[2-(2-methylphenoxy)phenyl]acetic acid
CID 173358306
2-methoxy-6-phenylmethoxypyridin-3-amine
CID 43261924
4-methoxy-2-[[(2R,3R,5S)-3-phenylmethoxy-5-phenylsulfanyloxolan-2-yl]methoxy]pyrimidine
CID 135072241

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxy-1-[2-(4-phenylmethoxypyrimidin-2-yl)oxyphenyl]methanimine?
The IUPAC name of 1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxy-1-[2-(4-phenylmethoxypyrimidin-2-yl)oxyphenyl]methanimine (CID 72607694) is 1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxy-1-[2-(4-phenylmethoxypyrimidin-2-yl)oxyphenyl]methanimine.
What is the SMILES notation for 1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxy-1-[2-(4-phenylmethoxypyrimidin-2-yl)oxyphenyl]methanimine?
The canonical SMILES for 1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxy-1-[2-(4-phenylmethoxypyrimidin-2-yl)oxyphenyl]methanimine is CON=C(C1=NOCCO1)c1ccccc1Oc1nccc(OCc2ccccc2)n1.
What is the InChIKey of 1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxy-1-[2-(4-phenylmethoxypyrimidin-2-yl)oxyphenyl]methanimine?
The InChIKey is MWJQEZMQYIKEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5/c1-27-25-20(21-26-30-14-13-28-21)17-9-5-6-10-18(17)31-22-23-12-11-19(24-22)29-15-16-7-3-2-4-8-16/h2-12H,13-15H2,1H3.
What are the key properties of 1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxy-1-[2-(4-phenylmethoxypyrimidin-2-yl)oxyphenyl]methanimine?
1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxy-1-[2-(4-phenylmethoxypyrimidin-2-yl)oxyphenyl]methanimine has a molecular weight of 420.43 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxy-1-[2-(4-phenylmethoxypyrimidin-2-yl)oxyphenyl]methanimine is sourced from PubChem (CID 72607694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).