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

C25H19N5O2 — CID 168570946

IUPAC2-[2-[[3-(4-methoxyphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2cccc(C=NNc3nc(-c4ccccc4)c(C#N)c(=O)[nH]3)c2)cc1
InChIInChI=1S/C25H19N5O2/c1-32-21-12-10-18(11-13-21)20-9-5-6-17(14-20)16-27-30-25-28-23(19-7-3-2-4-8-19)22(15-26)24(31)29-25/h2-14,16H,1H3,(H2,28,29,30,31)
InChIKeyGQUCXYNDPKWNDT-UHFFFAOYSA-N
MW421.46 g/mol
LogP4.43
Rot. Bonds6

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

2-[2-[[3-(4-methoxyphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168570946) has the molecular formula C25H19N5O2 and a molecular weight of 421.46 g/mol. Its IUPAC name is 2-[2-[[3-(4-methoxyphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[[3-(4-methoxyphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168570946
Molecular FormulaC25H19N5O2
Molecular Weight421.46 g/mol
Exact Mass421.15
IUPAC Name2-[2-[[3-(4-methoxyphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2cccc(C=NNc3nc(-c4ccccc4)c(C#N)c(=O)[nH]3)c2)cc1
InChIInChI=1S/C25H19N5O2/c1-32-21-12-10-18(11-13-21)20-9-5-6-17(14-20)16-27-30-25-28-23(19-7-3-2-4-8-19)22(15-26)24(31)29-25/h2-14,16H,1H3,(H2,28,29,30,31)
InChIKeyGQUCXYNDPKWNDT-UHFFFAOYSA-N
XLogP4.43
TPSA103.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 54.43
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

2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135535697
2-[2-[[3-(4-fluorophenoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573460
2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 162656322
6-oxo-2-[2-[(4-phenoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572714
3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]benzoic acid
CID 168571969
6-oxo-4-phenyl-2-[2-[[3-(2-phenylethoxy)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
CID 168573021
2-[2-[(6-ethoxynaphthalen-2-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571283
2-[2-[[4-(3-acetylphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570955
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
methyl 4-[2-[3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]ethoxy]benzoate
CID 168571921
2-[2-[[3-[2-(dimethylamino)ethoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573573

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(4-methoxyphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[[3-(4-methoxyphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168570946) is 2-[2-[[3-(4-methoxyphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[[3-(4-methoxyphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[[3-(4-methoxyphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is COc1ccc(-c2cccc(C=NNc3nc(-c4ccccc4)c(C#N)c(=O)[nH]3)c2)cc1.
What is the InChIKey of 2-[2-[[3-(4-methoxyphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is GQUCXYNDPKWNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O2/c1-32-21-12-10-18(11-13-21)20-9-5-6-17(14-20)16-27-30-25-28-23(19-7-3-2-4-8-19)22(15-26)24(31)29-25/h2-14,16H,1H3,(H2,28,29,30,31).
What are the key properties of 2-[2-[[3-(4-methoxyphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[[3-(4-methoxyphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 421.46 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(4-methoxyphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168570946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).