[3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

C25H16ClN5O3 — CID 168572904

IUPAC[3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2cccc(OC(=O)c3ccc(Cl)cc3)c2)[nH]c1=O
InChIInChI=1S/C25H16ClN5O3/c26-19-11-9-18(10-12-19)24(33)34-20-8-4-5-16(13-20)15-28-31-25-29-22(17-6-2-1-3-7-17)21(14-27)23(32)30-25/h1-13,15H,(H2,29,30,31,32)
InChIKeyJZNWZHGGSMDGET-UHFFFAOYSA-N
MW469.89 g/mol
LogP4.63
Rot. Bonds6

About [3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

[3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 168572904) has the molecular formula C25H16ClN5O3 and a molecular weight of 469.89 g/mol. Its IUPAC name is [3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
PubChem CID168572904
Molecular FormulaC25H16ClN5O3
Molecular Weight469.89 g/mol
Exact Mass469.09
IUPAC Name[3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2cccc(OC(=O)c3ccc(Cl)cc3)c2)[nH]c1=O
InChIInChI=1S/C25H16ClN5O3/c26-19-11-9-18(10-12-19)24(33)34-20-8-4-5-16(13-20)15-28-31-25-29-22(17-6-2-1-3-7-17)21(14-27)23(32)30-25/h1-13,15H,(H2,29,30,31,32)
InChIKeyJZNWZHGGSMDGET-UHFFFAOYSA-N
XLogP4.63
TPSA120.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.89
LogP ≤ 54.63
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate 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

methyl 4-[2-[3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]ethoxy]benzoate
CID 168571921
3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]benzoic acid
CID 168571969
2-[2-[[4-(4-chlorophenoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571518
[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 168572899
2-[2-[[3-(4-fluorophenoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573460
6-oxo-4-phenyl-2-[2-[[3-(2-phenylethoxy)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
CID 168573021
6-oxo-4-phenyl-2-[2-[(3-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
CID 168573567
6-oxo-4-phenyl-2-[2-[(3-phenylmethoxyphenyl)methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
CID 168570803
2-[2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573297
[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 168572878
2-[2-[[3-(4-methoxyphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570946
6-oxo-4-phenyl-2-[2-[(3-pyrazin-2-yloxyphenyl)methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
CID 168571993

Frequently Asked Questions

What is the IUPAC name of [3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 168572904) is [3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is N#Cc1c(-c2ccccc2)nc(NN=Cc2cccc(OC(=O)c3ccc(Cl)cc3)c2)[nH]c1=O.
What is the InChIKey of [3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The InChIKey is JZNWZHGGSMDGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClN5O3/c26-19-11-9-18(10-12-19)24(33)34-20-8-4-5-16(13-20)15-28-31-25-29-22(17-6-2-1-3-7-17)21(14-27)23(32)30-25/h1-13,15H,(H2,29,30,31,32).
What are the key properties of [3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
[3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 469.89 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 168572904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).