2-[2-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

C26H18Cl3N5O3 — CID 168572493

IUPAC2-[2-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCOc1cc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c(Cl)cc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C26H18Cl3N5O3/c1-36-22-9-17(21(29)11-23(22)37-14-16-7-8-18(27)10-20(16)28)13-31-34-26-32-24(15-5-3-2-4-6-15)19(12-30)25(35)33-26/h2-11,13H,14H2,1H3,(H2,32,33,34,35)
InChIKeyFFNDWPUSLVKZFM-UHFFFAOYSA-N
MW554.82 g/mol
LogP6.30
Rot. Bonds8

About 2-[2-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

2-[2-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168572493) has the molecular formula C26H18Cl3N5O3 and a molecular weight of 554.82 g/mol. Its IUPAC name is 2-[2-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168572493
Molecular FormulaC26H18Cl3N5O3
Molecular Weight554.82 g/mol
Exact Mass553.05
IUPAC Name2-[2-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCOc1cc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c(Cl)cc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C26H18Cl3N5O3/c1-36-22-9-17(21(29)11-23(22)37-14-16-7-8-18(27)10-20(16)28)13-31-34-26-32-24(15-5-3-2-4-6-15)19(12-30)25(35)33-26/h2-11,13H,14H2,1H3,(H2,32,33,34,35)
InChIKeyFFNDWPUSLVKZFM-UHFFFAOYSA-N
XLogP6.30
TPSA112.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.82
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572871
2-[2-[(5-chloro-2-ethoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573347
2-[2-[[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572588
2-[4-chloro-2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 168573281
2-[5-chloro-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-N-(2-phenylethyl)acetamide
CID 168572489
2-[2-[(4-chloro-2-methylsulfonylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571996
[5-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 168571941
2-[5-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide
CID 168572579
2-[2-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573220
2-[2-[(3-chloro-2-hydroxy-5-propan-2-ylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570845
2-[2-[(2-chloro-6-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572731
2-[2-[(3,5-dimethoxynaphthalen-2-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572411

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168572493) is 2-[2-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is COc1cc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c(Cl)cc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[2-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is FFNDWPUSLVKZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl3N5O3/c1-36-22-9-17(21(29)11-23(22)37-14-16-7-8-18(27)10-20(16)28)13-31-34-26-32-24(15-5-3-2-4-6-15)19(12-30)25(35)33-26/h2-11,13H,14H2,1H3,(H2,32,33,34,35).
What are the key properties of 2-[2-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 554.82 g/mol, XLogP of 6.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168572493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).