2-[2-[[2-(4-methylphenyl)sulfonylphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

C25H19N5O3S — CID 168572345

IUPAC2-[2-[[2-(4-methylphenyl)sulfonylphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCc1ccc(S(=O)(=O)c2ccccc2C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1
InChIInChI=1S/C25H19N5O3S/c1-17-11-13-20(14-12-17)34(32,33)22-10-6-5-9-19(22)16-27-30-25-28-23(18-7-3-2-4-8-18)21(15-26)24(31)29-25/h2-14,16H,1H3,(H2,28,29,30,31)
InChIKeyMUHDBCOGYSUQPG-UHFFFAOYSA-N
MW469.53 g/mol
LogP3.90
Rot. Bonds6

About 2-[2-[[2-(4-methylphenyl)sulfonylphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

2-[2-[[2-(4-methylphenyl)sulfonylphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168572345) has the molecular formula C25H19N5O3S and a molecular weight of 469.53 g/mol. Its IUPAC name is 2-[2-[[2-(4-methylphenyl)sulfonylphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[[2-(4-methylphenyl)sulfonylphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168572345
Molecular FormulaC25H19N5O3S
Molecular Weight469.53 g/mol
Exact Mass469.12
IUPAC Name2-[2-[[2-(4-methylphenyl)sulfonylphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCc1ccc(S(=O)(=O)c2ccccc2C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1
InChIInChI=1S/C25H19N5O3S/c1-17-11-13-20(14-12-17)34(32,33)22-10-6-5-9-19(22)16-27-30-25-28-23(18-7-3-2-4-8-18)21(15-26)24(31)29-25/h2-14,16H,1H3,(H2,28,29,30,31)
InChIKeyMUHDBCOGYSUQPG-UHFFFAOYSA-N
XLogP3.90
TPSA128.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 53.90
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-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573372
2-[2-[(4-chloro-2-methylsulfonylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571996
2-[2-[(3-tert-butyl-2-hydroxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570755
2-[2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571461
2-[2-[(3-cyano-2-hydroxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571849
2-[2-[[2-(3,4-dimethylphenoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572252
2-[2-[(5-bromo-2-hydroxy-4-methylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570870
2-[2-[(4-fluoro-3,5-dimethylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573097
2-[2-(1H-indol-4-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572558
2-[2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid
CID 168573688
2-[2-[(2-methylindazol-7-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572315
2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135535697

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(4-methylphenyl)sulfonylphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[[2-(4-methylphenyl)sulfonylphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168572345) is 2-[2-[[2-(4-methylphenyl)sulfonylphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[[2-(4-methylphenyl)sulfonylphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[[2-(4-methylphenyl)sulfonylphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is Cc1ccc(S(=O)(=O)c2ccccc2C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1.
What is the InChIKey of 2-[2-[[2-(4-methylphenyl)sulfonylphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is MUHDBCOGYSUQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O3S/c1-17-11-13-20(14-12-17)34(32,33)22-10-6-5-9-19(22)16-27-30-25-28-23(18-7-3-2-4-8-18)21(15-26)24(31)29-25/h2-14,16H,1H3,(H2,28,29,30,31).
What are the key properties of 2-[2-[[2-(4-methylphenyl)sulfonylphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[[2-(4-methylphenyl)sulfonylphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 469.53 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(4-methylphenyl)sulfonylphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168572345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).