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

C22H15N5O2 — CID 168571470

IUPAC2-[2-[[3-(furan-2-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2cccc(-c3ccco3)c2)[nH]c1=O
InChIInChI=1S/C22H15N5O2/c23-13-18-20(16-7-2-1-3-8-16)25-22(26-21(18)28)27-24-14-15-6-4-9-17(12-15)19-10-5-11-29-19/h1-12,14H,(H2,25,26,27,28)
InChIKeyGIRQLZKSJAXJQK-UHFFFAOYSA-N
MW381.40 g/mol
LogP4.01
Rot. Bonds5

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

2-[2-[[3-(furan-2-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168571470) has the molecular formula C22H15N5O2 and a molecular weight of 381.40 g/mol. Its IUPAC name is 2-[2-[[3-(furan-2-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[[3-(furan-2-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168571470
Molecular FormulaC22H15N5O2
Molecular Weight381.40 g/mol
Exact Mass381.12
IUPAC Name2-[2-[[3-(furan-2-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2cccc(-c3ccco3)c2)[nH]c1=O
InChIInChI=1S/C22H15N5O2/c23-13-18-20(16-7-2-1-3-8-16)25-22(26-21(18)28)27-24-14-15-6-4-9-17(12-15)19-10-5-11-29-19/h1-12,14H,(H2,25,26,27,28)
InChIKeyGIRQLZKSJAXJQK-UHFFFAOYSA-N
XLogP4.01
TPSA107.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 54.01
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(furan-2-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[[3-(furan-2-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168571470) is 2-[2-[[3-(furan-2-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[[3-(furan-2-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[[3-(furan-2-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(NN=Cc2cccc(-c3ccco3)c2)[nH]c1=O.
What is the InChIKey of 2-[2-[[3-(furan-2-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is GIRQLZKSJAXJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N5O2/c23-13-18-20(16-7-2-1-3-8-16)25-22(26-21(18)28)27-24-14-15-6-4-9-17(12-15)19-10-5-11-29-19/h1-12,14H,(H2,25,26,27,28).
What are the key properties of 2-[2-[[3-(furan-2-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[[3-(furan-2-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 381.40 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(furan-2-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168571470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).