2-[2-[(4-pentoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one

C22H24N4O2 — CID 135502495

IUPAC2-[2-[(4-pentoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
SMILESCCCCCOc1ccc(C=NNc2nc(-c3ccccc3)cc(=O)[nH]2)cc1
InChIInChI=1S/C22H24N4O2/c1-2-3-7-14-28-19-12-10-17(11-13-19)16-23-26-22-24-20(15-21(27)25-22)18-8-5-4-6-9-18/h4-6,8-13,15-16H,2-3,7,14H2,1H3,(H2,24,25,26,27)
InChIKeyQIRXKKUBUMQMGF-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.45
Rot. Bonds9

About 2-[2-[(4-pentoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one

2-[2-[(4-pentoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one (PubChem CID 135502495) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 2-[2-[(4-pentoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[(4-pentoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
PubChem CID135502495
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name2-[2-[(4-pentoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
SMILESCCCCCOc1ccc(C=NNc2nc(-c3ccccc3)cc(=O)[nH]2)cc1
InChIInChI=1S/C22H24N4O2/c1-2-3-7-14-28-19-12-10-17(11-13-19)16-23-26-22-24-20(15-21(27)25-22)18-8-5-4-6-9-18/h4-6,8-13,15-16H,2-3,7,14H2,1H3,(H2,24,25,26,27)
InChIKeyQIRXKKUBUMQMGF-UHFFFAOYSA-N
XLogP4.45
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-Amino-6-(4-(benzyloxy)phenyl)pyrimidin-4(3H)-one
CID 136224231
1-(4-Methoxyphenyl)ethanone (4-hydroxy-6-phenyl-2-pyrimidinyl)hydrazone
CID 135437622
methyl 4-[[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzoate
CID 135675929
2-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
CID 135857459
2-amino-4-[4-(2-methylpropoxy)phenyl]-1H-pyrimidin-6-one
CID 136216668
2-amino-4-[4-(2,2-dimethylpropoxy)phenyl]-1H-pyrimidin-6-one
CID 136245103
2-[N'-(3,4-Dimethoxy-benzylidene)-hydrazino]-6-methyl-pyrimidin-4-ol
CID 135464619
2-Ethoxybenzaldehyde (4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)hydrazone
CID 135509502
2-[2-[(2-methoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135454028
2-[(2E)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-1H-pyrimidin-4-one
CID 135443075
2-[(2E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135691059
2-amino-4-(4-phenoxyphenyl)-1H-pyrimidin-6-one
CID 136216659

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-pentoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[(4-pentoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one (CID 135502495) is 2-[2-[(4-pentoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[(4-pentoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[(4-pentoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one is CCCCCOc1ccc(C=NNc2nc(-c3ccccc3)cc(=O)[nH]2)cc1.
What is the InChIKey of 2-[2-[(4-pentoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one?
The InChIKey is QIRXKKUBUMQMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-2-3-7-14-28-19-12-10-17(11-13-19)16-23-26-22-24-20(15-21(27)25-22)18-8-5-4-6-9-18/h4-6,8-13,15-16H,2-3,7,14H2,1H3,(H2,24,25,26,27).
What are the key properties of 2-[2-[(4-pentoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one?
2-[2-[(4-pentoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one has a molecular weight of 376.46 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-pentoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135502495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).