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

C25H16ClN5O3 — CID 168573441

IUPAC2-chloro-5-[2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2ccccc2-c2ccc(Cl)c(C(=O)O)c2)[nH]c1=O
InChIInChI=1S/C25H16ClN5O3/c26-21-11-10-16(12-19(21)24(33)34)18-9-5-4-8-17(18)14-28-31-25-29-22(15-6-2-1-3-7-15)20(13-27)23(32)30-25/h1-12,14H,(H,33,34)(H2,29,30,31,32)
InChIKeyFCKVMVJVTZJQAC-UHFFFAOYSA-N
MW469.89 g/mol
LogP4.77
Rot. Bonds6

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

2-chloro-5-[2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid (PubChem CID 168573441) has the molecular formula C25H16ClN5O3 and a molecular weight of 469.89 g/mol. Its IUPAC name is 2-chloro-5-[2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid
PubChem CID168573441
Molecular FormulaC25H16ClN5O3
Molecular Weight469.89 g/mol
Exact Mass469.09
IUPAC Name2-chloro-5-[2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2ccccc2-c2ccc(Cl)c(C(=O)O)c2)[nH]c1=O
InChIInChI=1S/C25H16ClN5O3/c26-21-11-10-16(12-19(21)24(33)34)18-9-5-4-8-17(18)14-28-31-25-29-22(15-6-2-1-3-7-15)20(13-27)23(32)30-25/h1-12,14H,(H,33,34)(H2,29,30,31,32)
InChIKeyFCKVMVJVTZJQAC-UHFFFAOYSA-N
XLogP4.77
TPSA131.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.89
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid
CID 168573688
2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-5-iodobenzoic acid
CID 168570842
2-[2-[(4-chloro-2,3-difluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573667
6-oxo-4-phenyl-2-[2-[[2-[3-(trifluoromethyl)phenyl]phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
CID 168570931
4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-hydroxybenzoic acid
CID 168571706
3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]benzoic acid
CID 168571969
2-[2-[(3,6-dichloro-2-fluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571550
4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-iodobenzoic acid
CID 168571701
2-[2-[(3-cyano-2-hydroxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571849
2-[2-[(3-chloro-2-hydroxy-5-propan-2-ylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570845
2-[4-chloro-2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 168573281
3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-5-iodobenzoic acid
CID 168571041

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid?
The IUPAC name of 2-chloro-5-[2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid (CID 168573441) is 2-chloro-5-[2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid is N#Cc1c(-c2ccccc2)nc(NN=Cc2ccccc2-c2ccc(Cl)c(C(=O)O)c2)[nH]c1=O.
What is the InChIKey of 2-chloro-5-[2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid?
The InChIKey is FCKVMVJVTZJQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClN5O3/c26-21-11-10-16(12-19(21)24(33)34)18-9-5-4-8-17(18)14-28-31-25-29-22(15-6-2-1-3-7-15)20(13-27)23(32)30-25/h1-12,14H,(H,33,34)(H2,29,30,31,32).
What are the key properties of 2-chloro-5-[2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid?
2-chloro-5-[2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid has a molecular weight of 469.89 g/mol, XLogP of 4.77, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid is sourced from PubChem (CID 168573441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).