2-[(2E)-2-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one

C21H22N4O3 — CID 136733241

IUPAC2-[(2E)-2-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
SMILESCOc1cc(/C=N/Nc2nc(C)cc(=O)[nH]2)ccc1OCc1ccccc1C
InChIInChI=1S/C21H22N4O3/c1-14-6-4-5-7-17(14)13-28-18-9-8-16(11-19(18)27-3)12-22-25-21-23-15(2)10-20(26)24-21/h4-12H,13H2,1-3H3,(H2,23,24,25,26)/b22-12+
InChIKeyVBBSJJPJRRTVJE-WSDLNYQXSA-N
MW378.43 g/mol
LogP3.42
Rot. Bonds7

About 2-[(2E)-2-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one

2-[(2E)-2-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 136733241) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-[(2E)-2-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2E)-2-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID136733241
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name2-[(2E)-2-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
SMILESCOc1cc(/C=N/Nc2nc(C)cc(=O)[nH]2)ccc1OCc1ccccc1C
InChIInChI=1S/C21H22N4O3/c1-14-6-4-5-7-17(14)13-28-18-9-8-16(11-19(18)27-3)12-22-25-21-23-15(2)10-20(26)24-21/h4-12H,13H2,1-3H3,(H2,23,24,25,26)/b22-12+
InChIKeyVBBSJJPJRRTVJE-WSDLNYQXSA-N
XLogP3.42
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[(2Z)-2-[[4-[(2,5-dimethylphenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 136787017
2-[(2E)-2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one
CID 136733379
2-[2-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135510184
2-[2-methoxy-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]-N-phenylacetamide
CID 136740591
2-[2-[(3,4-diethoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135481281
2-[(2E)-2-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 136733369
2-[(2Z)-2-[(3-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
CID 136920862
4-methyl-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 135512705
2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135509497
N-[[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]methylideneamino]aniline
CID 169382744
[2-methoxy-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 135576667
2-[(2E)-2-benzylidenehydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135460312

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2E)-2-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one (CID 136733241) is 2-[(2E)-2-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2E)-2-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2E)-2-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one is COc1cc(/C=N/Nc2nc(C)cc(=O)[nH]2)ccc1OCc1ccccc1C.
What is the InChIKey of 2-[(2E)-2-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is VBBSJJPJRRTVJE-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-14-6-4-5-7-17(14)13-28-18-9-8-16(11-19(18)27-3)12-22-25-21-23-15(2)10-20(26)24-21/h4-12H,13H2,1-3H3,(H2,23,24,25,26)/b22-12+.
What are the key properties of 2-[(2E)-2-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
2-[(2E)-2-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 378.43 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136733241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).