methyl 4-[[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzoate

C21H20N4O4 — CID 135675929

IUPACmethyl 4-[[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(/C=N/Nc3nc(C)cc(=O)[nH]3)cc2)cc1
InChIInChI=1S/C21H20N4O4/c1-14-11-19(26)24-21(23-14)25-22-12-15-5-9-18(10-6-15)29-13-16-3-7-17(8-4-16)20(27)28-2/h3-12H,13H2,1-2H3,(H2,23,24,25,26)/b22-12+
InChIKeyFHIICLDBPVHFJG-WSDLNYQXSA-N
MW392.42 g/mol
LogP2.89
Rot. Bonds7

About methyl 4-[[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzoate

methyl 4-[[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzoate (PubChem CID 135675929) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is methyl 4-[[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzoate
PubChem CID135675929
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Namemethyl 4-[[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(/C=N/Nc3nc(C)cc(=O)[nH]3)cc2)cc1
InChIInChI=1S/C21H20N4O4/c1-14-11-19(26)24-21(23-14)25-22-12-15-5-9-18(10-6-15)29-13-16-3-7-17(8-4-16)20(27)28-2/h3-12H,13H2,1-2H3,(H2,23,24,25,26)/b22-12+
InChIKeyFHIICLDBPVHFJG-WSDLNYQXSA-N
XLogP2.89
TPSA105.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-[[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzoate with MolForge

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Related Compounds

2-[(2E)-2-[[5-(4-fluorophenyl)furan-2-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135676414
methyl 4-[[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate
CID 6893176
2-[2-[(4-pentoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
CID 135502495
2-Ethoxybenzaldehyde (4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)hydrazone
CID 135509502
[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 135401244
2-[2-[[5-(4-fluorophenyl)furan-2-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135486527
[4-[(E)-[(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate
CID 110526048
(E)-2-(2-(2-((2-fluorobenzyl)oxy)benzylidene)hydrazinyl)-6-methylpyrimidin-4(3H)-one
CID 135704627
2-[((1E)-2-{3-[(4-fluorophenyl)methoxy]phenyl}-1-azavinyl)amino]-6-methyl-3-hy dropyrimidin-4-one
CID 135704630
2-[(2Z)-2-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135763951
2-[(2Z)-2-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135763953
[2-methoxy-4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
CID 135784989

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzoate (CID 135675929) is methyl 4-[[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccc(/C=N/Nc3nc(C)cc(=O)[nH]3)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzoate?
The InChIKey is FHIICLDBPVHFJG-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-14-11-19(26)24-21(23-14)25-22-12-15-5-9-18(10-6-15)29-13-16-3-7-17(8-4-16)20(27)28-2/h3-12H,13H2,1-2H3,(H2,23,24,25,26)/b22-12+.
What are the key properties of methyl 4-[[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzoate?
methyl 4-[[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzoate has a molecular weight of 392.42 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 135675929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).