4-(1-diethoxyphosphoryl-2-pyrazin-2-yliminoethyl)-2,6-dimethoxyphenol

C18H24N3O6P — CID 91549736

IUPAC4-(1-diethoxyphosphoryl-2-pyrazin-2-yliminoethyl)-2,6-dimethoxyphenol
SMILESCCOP(=O)(OCC)C(/C=N/c1cnccn1)c1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C18H24N3O6P/c1-5-26-28(23,27-6-2)16(11-21-17-12-19-7-8-20-17)13-9-14(24-3)18(22)15(10-13)25-4/h7-12,16,22H,5-6H2,1-4H3/b21-11+
InChIKeyVLRVNFJSIZULMS-SRZZPIQSSA-N
MW409.38 g/mol
LogP3.91
Rot. Bonds10

About 4-(1-diethoxyphosphoryl-2-pyrazin-2-yliminoethyl)-2,6-dimethoxyphenol

4-(1-diethoxyphosphoryl-2-pyrazin-2-yliminoethyl)-2,6-dimethoxyphenol (PubChem CID 91549736) has the molecular formula C18H24N3O6P and a molecular weight of 409.38 g/mol. Its IUPAC name is 4-(1-diethoxyphosphoryl-2-pyrazin-2-yliminoethyl)-2,6-dimethoxyphenol.

Molecular Properties

Compound Name4-(1-diethoxyphosphoryl-2-pyrazin-2-yliminoethyl)-2,6-dimethoxyphenol
PubChem CID91549736
Molecular FormulaC18H24N3O6P
Molecular Weight409.38 g/mol
Exact Mass409.14
IUPAC Name4-(1-diethoxyphosphoryl-2-pyrazin-2-yliminoethyl)-2,6-dimethoxyphenol
SMILESCCOP(=O)(OCC)C(/C=N/c1cnccn1)c1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C18H24N3O6P/c1-5-26-28(23,27-6-2)16(11-21-17-12-19-7-8-20-17)13-9-14(24-3)18(22)15(10-13)25-4/h7-12,16,22H,5-6H2,1-4H3/b21-11+
InChIKeyVLRVNFJSIZULMS-SRZZPIQSSA-N
XLogP3.91
TPSA112.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-[diethoxyphosphoryl-(pyridin-3-ylmethylamino)methyl]-2,6-dimethoxyphenol
CID 15463407
4-[diethoxyphosphoryl-(4-pyridin-2-ylpiperazin-1-yl)methyl]-2,6-dimethoxyphenol
CID 10389753
2-diethoxyphosphoryl-2-(4-hydroxy-3,5-dimethylphenyl)acetaldehyde
CID 141054477
4-[amino(diethoxyphosphoryl)methyl]-2-methoxyphenol
CID 102231282
4-[1-diethoxyphosphoryl-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methoxy-6-methylphenol
CID 87871933
2-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxyphenol
CID 162399742
4-[(R)-amino(diethoxyphosphoryl)methyl]-3-methoxyphenol
CID 171192094
1-(4-hydroxy-3,5-dimethoxyphenyl)-4-pyridin-3-ylbutane-1,4-dione
CID 90371023
(R)-diethoxyphosphoryl-(3-ethoxy-4-methoxyphenyl)methanamine
CID 171192311
4-(1-diethoxyphosphoryl-2-pyridin-3-ylethyl)-2,6-dimethylphenol
CID 87871953
4-[(1R)-1-aminopropyl]-2,6-dimethoxyphenol
CID 171199776
4-(1-dimethoxyphosphoryl-2-pyridin-3-ylethyl)-2-methoxy-6-methylphenol
CID 87871788

Frequently Asked Questions

What is the IUPAC name of 4-(1-diethoxyphosphoryl-2-pyrazin-2-yliminoethyl)-2,6-dimethoxyphenol?
The IUPAC name of 4-(1-diethoxyphosphoryl-2-pyrazin-2-yliminoethyl)-2,6-dimethoxyphenol (CID 91549736) is 4-(1-diethoxyphosphoryl-2-pyrazin-2-yliminoethyl)-2,6-dimethoxyphenol.
What is the SMILES notation for 4-(1-diethoxyphosphoryl-2-pyrazin-2-yliminoethyl)-2,6-dimethoxyphenol?
The canonical SMILES for 4-(1-diethoxyphosphoryl-2-pyrazin-2-yliminoethyl)-2,6-dimethoxyphenol is CCOP(=O)(OCC)C(/C=N/c1cnccn1)c1cc(OC)c(O)c(OC)c1.
What is the InChIKey of 4-(1-diethoxyphosphoryl-2-pyrazin-2-yliminoethyl)-2,6-dimethoxyphenol?
The InChIKey is VLRVNFJSIZULMS-SRZZPIQSSA-N. The full InChI is InChI=1S/C18H24N3O6P/c1-5-26-28(23,27-6-2)16(11-21-17-12-19-7-8-20-17)13-9-14(24-3)18(22)15(10-13)25-4/h7-12,16,22H,5-6H2,1-4H3/b21-11+.
What are the key properties of 4-(1-diethoxyphosphoryl-2-pyrazin-2-yliminoethyl)-2,6-dimethoxyphenol?
4-(1-diethoxyphosphoryl-2-pyrazin-2-yliminoethyl)-2,6-dimethoxyphenol has a molecular weight of 409.38 g/mol, XLogP of 3.91, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-diethoxyphosphoryl-2-pyrazin-2-yliminoethyl)-2,6-dimethoxyphenol is sourced from PubChem (CID 91549736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).