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

C20H14ClN5O4 — CID 168573281

IUPAC2-[4-chloro-2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2cc(Cl)ccc2OCC(=O)O)[nH]c1=O
InChIInChI=1S/C20H14ClN5O4/c21-14-6-7-16(30-11-17(27)28)13(8-14)10-23-26-20-24-18(12-4-2-1-3-5-12)15(9-22)19(29)25-20/h1-8,10H,11H2,(H,27,28)(H2,24,25,26,29)
InChIKeyXXXQUOXWYUQRBW-UHFFFAOYSA-N
MW423.82 g/mol
LogP2.87
Rot. Bonds7

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

2-[4-chloro-2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 168573281) has the molecular formula C20H14ClN5O4 and a molecular weight of 423.82 g/mol. Its IUPAC name is 2-[4-chloro-2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID168573281
Molecular FormulaC20H14ClN5O4
Molecular Weight423.82 g/mol
Exact Mass423.07
IUPAC Name2-[4-chloro-2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2cc(Cl)ccc2OCC(=O)O)[nH]c1=O
InChIInChI=1S/C20H14ClN5O4/c21-14-6-7-16(30-11-17(27)28)13(8-14)10-23-26-20-24-18(12-4-2-1-3-5-12)15(9-22)19(29)25-20/h1-8,10H,11H2,(H,27,28)(H2,24,25,26,29)
InChIKeyXXXQUOXWYUQRBW-UHFFFAOYSA-N
XLogP2.87
TPSA140.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.82
LogP ≤ 52.87
H-Bond Donors ≤ 53
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'}

Analyze 2-[4-chloro-2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[(5-chloro-2-ethoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573347
2-[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 168573650
2-[4-bromo-2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]-N-phenylacetamide
CID 168572516
2-[2-[(4-chloro-2-methylsulfonylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571996
2-[4-bromo-2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 168572510
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-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-methoxy-4-nitrophenoxy]acetic acid
CID 168573183
2-[2-[[5-bromo-2-(4-cyanobutoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572678
2-[2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 168572521
2-chloro-5-[2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid
CID 168573441
2-[2-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572493
[3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-4-methoxyphenyl] methyl carbonate
CID 168572775

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid (CID 168573281) is 2-[4-chloro-2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid is N#Cc1c(-c2ccccc2)nc(NN=Cc2cc(Cl)ccc2OCC(=O)O)[nH]c1=O.
What is the InChIKey of 2-[4-chloro-2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is XXXQUOXWYUQRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN5O4/c21-14-6-7-16(30-11-17(27)28)13(8-14)10-23-26-20-24-18(12-4-2-1-3-5-12)15(9-22)19(29)25-20/h1-8,10H,11H2,(H,27,28)(H2,24,25,26,29).
What are the key properties of 2-[4-chloro-2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid?
2-[4-chloro-2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 423.82 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 168573281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).