1-[2-(4-butoxypyrimidin-2-yl)oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine

C19H22N4O5 — CID 72607692

IUPAC1-[2-(4-butoxypyrimidin-2-yl)oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine
SMILESCCCCOc1ccnc(Oc2ccccc2C(=NOC)C2=NOCCO2)n1
InChIInChI=1S/C19H22N4O5/c1-3-4-11-25-16-9-10-20-19(21-16)28-15-8-6-5-7-14(15)17(22-24-2)18-23-27-13-12-26-18/h5-10H,3-4,11-13H2,1-2H3
InChIKeyKCKWTPJGENOEHF-UHFFFAOYSA-N
MW386.41 g/mol
LogP3.16
Rot. Bonds9

About 1-[2-(4-butoxypyrimidin-2-yl)oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine

1-[2-(4-butoxypyrimidin-2-yl)oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine (PubChem CID 72607692) has the molecular formula C19H22N4O5 and a molecular weight of 386.41 g/mol. Its IUPAC name is 1-[2-(4-butoxypyrimidin-2-yl)oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine.

Molecular Properties

Compound Name1-[2-(4-butoxypyrimidin-2-yl)oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine
PubChem CID72607692
Molecular FormulaC19H22N4O5
Molecular Weight386.41 g/mol
Exact Mass386.16
IUPAC Name1-[2-(4-butoxypyrimidin-2-yl)oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine
SMILESCCCCOc1ccnc(Oc2ccccc2C(=NOC)C2=NOCCO2)n1
InChIInChI=1S/C19H22N4O5/c1-3-4-11-25-16-9-10-20-19(21-16)28-15-8-6-5-7-14(15)17(22-24-2)18-23-27-13-12-26-18/h5-10H,3-4,11-13H2,1-2H3
InChIKeyKCKWTPJGENOEHF-UHFFFAOYSA-N
XLogP3.16
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(4-butoxypyrimidin-2-yl)oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine?
The IUPAC name of 1-[2-(4-butoxypyrimidin-2-yl)oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine (CID 72607692) is 1-[2-(4-butoxypyrimidin-2-yl)oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine.
What is the SMILES notation for 1-[2-(4-butoxypyrimidin-2-yl)oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine?
The canonical SMILES for 1-[2-(4-butoxypyrimidin-2-yl)oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine is CCCCOc1ccnc(Oc2ccccc2C(=NOC)C2=NOCCO2)n1.
What is the InChIKey of 1-[2-(4-butoxypyrimidin-2-yl)oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine?
The InChIKey is KCKWTPJGENOEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5/c1-3-4-11-25-16-9-10-20-19(21-16)28-15-8-6-5-7-14(15)17(22-24-2)18-23-27-13-12-26-18/h5-10H,3-4,11-13H2,1-2H3.
What are the key properties of 1-[2-(4-butoxypyrimidin-2-yl)oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine?
1-[2-(4-butoxypyrimidin-2-yl)oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine has a molecular weight of 386.41 g/mol, XLogP of 3.16, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-butoxypyrimidin-2-yl)oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine is sourced from PubChem (CID 72607692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).