2-[2-[[4-(3-acetylphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

C26H19N5O2 — CID 168570955

IUPAC2-[2-[[4-(3-acetylphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCC(=O)c1cccc(-c2ccc(C=NNc3nc(-c4ccccc4)c(C#N)c(=O)[nH]3)cc2)c1
InChIInChI=1S/C26H19N5O2/c1-17(32)21-8-5-9-22(14-21)19-12-10-18(11-13-19)16-28-31-26-29-24(20-6-3-2-4-7-20)23(15-27)25(33)30-26/h2-14,16H,1H3,(H2,29,30,31,33)
InChIKeyWKYFJLYDMTZIEK-UHFFFAOYSA-N
MW433.47 g/mol
LogP4.62
Rot. Bonds6

About 2-[2-[[4-(3-acetylphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

2-[2-[[4-(3-acetylphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168570955) has the molecular formula C26H19N5O2 and a molecular weight of 433.47 g/mol. Its IUPAC name is 2-[2-[[4-(3-acetylphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[[4-(3-acetylphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168570955
Molecular FormulaC26H19N5O2
Molecular Weight433.47 g/mol
Exact Mass433.15
IUPAC Name2-[2-[[4-(3-acetylphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCC(=O)c1cccc(-c2ccc(C=NNc3nc(-c4ccccc4)c(C#N)c(=O)[nH]3)cc2)c1
InChIInChI=1S/C26H19N5O2/c1-17(32)21-8-5-9-22(14-21)19-12-10-18(11-13-19)16-28-31-26-29-24(20-6-3-2-4-7-20)23(15-27)25(33)30-26/h2-14,16H,1H3,(H2,29,30,31,33)
InChIKeyWKYFJLYDMTZIEK-UHFFFAOYSA-N
XLogP4.62
TPSA111.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 54.62
H-Bond Donors ≤ 52
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

3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]benzoic acid
CID 168571969
2-[2-[[3-(4-methoxyphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570946
6-oxo-2-[2-[(4-phenoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572714
4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-hydroxybenzoic acid
CID 168571706
2-[2-[(4-fluoro-3,5-dimethylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573097
3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-5-iodobenzoic acid
CID 168571041
2-[2-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573393
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-[[4-[1-(dimethylamino)ethyl]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571555
2-[2-[(4-cyclobutylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572385
6-oxo-4-phenyl-2-[2-[[4-[2-(trifluoromethyl)phenyl]phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
CID 168570932

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(3-acetylphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[[4-(3-acetylphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168570955) is 2-[2-[[4-(3-acetylphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[[4-(3-acetylphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[[4-(3-acetylphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is CC(=O)c1cccc(-c2ccc(C=NNc3nc(-c4ccccc4)c(C#N)c(=O)[nH]3)cc2)c1.
What is the InChIKey of 2-[2-[[4-(3-acetylphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is WKYFJLYDMTZIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N5O2/c1-17(32)21-8-5-9-22(14-21)19-12-10-18(11-13-19)16-28-31-26-29-24(20-6-3-2-4-7-20)23(15-27)25(33)30-26/h2-14,16H,1H3,(H2,29,30,31,33).
What are the key properties of 2-[2-[[4-(3-acetylphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[[4-(3-acetylphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 433.47 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(3-acetylphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168570955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).