2-[(2E)-2-[(4-butoxy-3-ethoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one

C23H26N4O3 — CID 136733579

IUPAC2-[(2E)-2-[(4-butoxy-3-ethoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
SMILESCCCCOc1ccc(/C=N/Nc2nc(-c3ccccc3)cc(=O)[nH]2)cc1OCC
InChIInChI=1S/C23H26N4O3/c1-3-5-13-30-20-12-11-17(14-21(20)29-4-2)16-24-27-23-25-19(15-22(28)26-23)18-9-7-6-8-10-18/h6-12,14-16H,3-5,13H2,1-2H3,(H2,25,26,27,28)/b24-16+
InChIKeyPIEYRHPQCUJICD-LFVJCYFKSA-N
MW406.49 g/mol
LogP4.46
Rot. Bonds10

About 2-[(2E)-2-[(4-butoxy-3-ethoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one

2-[(2E)-2-[(4-butoxy-3-ethoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one (PubChem CID 136733579) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-[(2E)-2-[(4-butoxy-3-ethoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2E)-2-[(4-butoxy-3-ethoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
PubChem CID136733579
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name2-[(2E)-2-[(4-butoxy-3-ethoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
SMILESCCCCOc1ccc(/C=N/Nc2nc(-c3ccccc3)cc(=O)[nH]2)cc1OCC
InChIInChI=1S/C23H26N4O3/c1-3-5-13-30-20-12-11-17(14-21(20)29-4-2)16-24-27-23-25-19(15-22(28)26-23)18-9-7-6-8-10-18/h6-12,14-16H,3-5,13H2,1-2H3,(H2,25,26,27,28)/b24-16+
InChIKeyPIEYRHPQCUJICD-LFVJCYFKSA-N
XLogP4.46
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

2-[(2Z)-2-[(3-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
CID 136920862
2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
CID 136733134
2-[(2E)-2-[(3-butoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
CID 136733657
2-[(2Z)-2-[(2-ethoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
CID 136920913
2-[(2E)-2-[(5-bromo-2-ethoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
CID 136733725
2-[2-[(3,4-diethoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135481281
2-[(2E)-2-[(4-butoxy-3-methoxyphenyl)methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one
CID 136733214
2-[(2Z)-2-[(3-chloro-4-propoxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one
CID 136788332
2-[(2E)-2-[(4-ethylphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
CID 136732974
2-[(2E)-2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one
CID 136733379
3-[(2E)-2-[(3-ethoxy-4-propoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136733570
3-[(2E)-2-[(4-butoxy-3-ethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789197

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(4-butoxy-3-ethoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2E)-2-[(4-butoxy-3-ethoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one (CID 136733579) is 2-[(2E)-2-[(4-butoxy-3-ethoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2E)-2-[(4-butoxy-3-ethoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2E)-2-[(4-butoxy-3-ethoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one is CCCCOc1ccc(/C=N/Nc2nc(-c3ccccc3)cc(=O)[nH]2)cc1OCC.
What is the InChIKey of 2-[(2E)-2-[(4-butoxy-3-ethoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one?
The InChIKey is PIEYRHPQCUJICD-LFVJCYFKSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-3-5-13-30-20-12-11-17(14-21(20)29-4-2)16-24-27-23-25-19(15-22(28)26-23)18-9-7-6-8-10-18/h6-12,14-16H,3-5,13H2,1-2H3,(H2,25,26,27,28)/b24-16+.
What are the key properties of 2-[(2E)-2-[(4-butoxy-3-ethoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one?
2-[(2E)-2-[(4-butoxy-3-ethoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one has a molecular weight of 406.49 g/mol, XLogP of 4.46, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(4-butoxy-3-ethoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136733579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).