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

C26H18N6O2 — CID 168571119

IUPAC2-[2-[[3-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1ccccc1COc1cccc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c1
InChIInChI=1S/C26H18N6O2/c27-14-20-10-4-5-11-21(20)17-34-22-12-6-7-18(13-22)16-29-32-26-30-24(19-8-2-1-3-9-19)23(15-28)25(33)31-26/h1-13,16H,17H2,(H2,30,31,32,33)
InChIKeyISDSJXOBHPTKQE-UHFFFAOYSA-N
MW446.47 g/mol
LogP4.21
Rot. Bonds7

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

2-[2-[[3-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168571119) has the molecular formula C26H18N6O2 and a molecular weight of 446.47 g/mol. Its IUPAC name is 2-[2-[[3-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[[3-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168571119
Molecular FormulaC26H18N6O2
Molecular Weight446.47 g/mol
Exact Mass446.15
IUPAC Name2-[2-[[3-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1ccccc1COc1cccc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c1
InChIInChI=1S/C26H18N6O2/c27-14-20-10-4-5-11-21(20)17-34-22-12-6-7-18(13-22)16-29-32-26-30-24(19-8-2-1-3-9-19)23(15-28)25(33)31-26/h1-13,16H,17H2,(H2,30,31,32,33)
InChIKeyISDSJXOBHPTKQE-UHFFFAOYSA-N
XLogP4.21
TPSA126.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 54.21
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[[3-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168571119) is 2-[2-[[3-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[[3-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[[3-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is N#Cc1ccccc1COc1cccc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c1.
What is the InChIKey of 2-[2-[[3-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is ISDSJXOBHPTKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N6O2/c27-14-20-10-4-5-11-21(20)17-34-22-12-6-7-18(13-22)16-29-32-26-30-24(19-8-2-1-3-9-19)23(15-28)25(33)31-26/h1-13,16H,17H2,(H2,30,31,32,33).
What are the key properties of 2-[2-[[3-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[[3-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 446.47 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168571119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).