2-[2-(1-benzofuran-6-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

C20H13N5O2 — CID 168572210

IUPAC2-[2-(1-benzofuran-6-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2ccc3ccoc3c2)[nH]c1=O
InChIInChI=1S/C20H13N5O2/c21-11-16-18(15-4-2-1-3-5-15)23-20(24-19(16)26)25-22-12-13-6-7-14-8-9-27-17(14)10-13/h1-10,12H,(H2,23,24,25,26)
InChIKeyJTGLHSPUOLHVMP-UHFFFAOYSA-N
MW355.36 g/mol
LogP3.50
Rot. Bonds4

About 2-[2-(1-benzofuran-6-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

2-[2-(1-benzofuran-6-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168572210) has the molecular formula C20H13N5O2 and a molecular weight of 355.36 g/mol. Its IUPAC name is 2-[2-(1-benzofuran-6-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-(1-benzofuran-6-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168572210
Molecular FormulaC20H13N5O2
Molecular Weight355.36 g/mol
Exact Mass355.11
IUPAC Name2-[2-(1-benzofuran-6-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2ccc3ccoc3c2)[nH]c1=O
InChIInChI=1S/C20H13N5O2/c21-11-16-18(15-4-2-1-3-5-15)23-20(24-19(16)26)25-22-12-13-6-7-14-8-9-27-17(14)10-13/h1-10,12H,(H2,23,24,25,26)
InChIKeyJTGLHSPUOLHVMP-UHFFFAOYSA-N
XLogP3.50
TPSA107.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 53.50
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'}

Analyze 2-[2-(1-benzofuran-6-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzofuran-6-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-(1-benzofuran-6-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168572210) is 2-[2-(1-benzofuran-6-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-(1-benzofuran-6-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-(1-benzofuran-6-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(NN=Cc2ccc3ccoc3c2)[nH]c1=O.
What is the InChIKey of 2-[2-(1-benzofuran-6-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is JTGLHSPUOLHVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N5O2/c21-11-16-18(15-4-2-1-3-5-15)23-20(24-19(16)26)25-22-12-13-6-7-14-8-9-27-17(14)10-13/h1-10,12H,(H2,23,24,25,26).
What are the key properties of 2-[2-(1-benzofuran-6-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-(1-benzofuran-6-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 355.36 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzofuran-6-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168572210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).