2-[2-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid

C22H18BrN5O5 — CID 168572612

IUPAC2-[2-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc(Br)c1OCC(=O)O
InChIInChI=1S/C22H18BrN5O5/c1-2-32-17-9-13(8-16(23)20(17)33-12-18(29)30)11-25-28-22-26-19(14-6-4-3-5-7-14)15(10-24)21(31)27-22/h3-9,11H,2,12H2,1H3,(H,29,30)(H2,26,27,28,31)
InChIKeyPNICQXIRMXJEFH-UHFFFAOYSA-N
MW512.32 g/mol
LogP3.38
Rot. Bonds9

About 2-[2-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid

2-[2-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid (PubChem CID 168572612) has the molecular formula C22H18BrN5O5 and a molecular weight of 512.32 g/mol. Its IUPAC name is 2-[2-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
PubChem CID168572612
Molecular FormulaC22H18BrN5O5
Molecular Weight512.32 g/mol
Exact Mass511.05
IUPAC Name2-[2-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc(Br)c1OCC(=O)O
InChIInChI=1S/C22H18BrN5O5/c1-2-32-17-9-13(8-16(23)20(17)33-12-18(29)30)11-25-28-22-26-19(14-6-4-3-5-7-14)15(10-24)21(31)27-22/h3-9,11H,2,12H2,1H3,(H,29,30)(H2,26,27,28,31)
InChIKeyPNICQXIRMXJEFH-UHFFFAOYSA-N
XLogP3.38
TPSA149.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.32
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', '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-[2-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetamide
CID 168572598
2-[2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573034
2-[2-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide
CID 168572599
[2-chloro-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-ethoxyphenyl] acetate
CID 168573127
2-[2-[(4-ethoxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571418
propan-2-yl 2-[5-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate
CID 168572432
2-[2-[[3-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572824
2-[2-[(6-ethoxynaphthalen-2-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571283
2-[2-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572498
2-[2-[(4-ethoxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573195
[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 168572878
2-[2-[(3,4-dioctoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572027

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid (CID 168572612) is 2-[2-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid is CCOc1cc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc(Br)c1OCC(=O)O.
What is the InChIKey of 2-[2-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid?
The InChIKey is PNICQXIRMXJEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN5O5/c1-2-32-17-9-13(8-16(23)20(17)33-12-18(29)30)11-25-28-22-26-19(14-6-4-3-5-7-14)15(10-24)21(31)27-22/h3-9,11H,2,12H2,1H3,(H,29,30)(H2,26,27,28,31).
What are the key properties of 2-[2-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid?
2-[2-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid has a molecular weight of 512.32 g/mol, XLogP of 3.38, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid is sourced from PubChem (CID 168572612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).