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

C21H15N7O — CID 168571477

IUPAC2-[2-[(2-imidazol-1-ylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2ccccc2-n2ccnc2)[nH]c1=O
InChIInChI=1S/C21H15N7O/c22-12-17-19(15-6-2-1-3-7-15)25-21(26-20(17)29)27-24-13-16-8-4-5-9-18(16)28-11-10-23-14-28/h1-11,13-14H,(H2,25,26,27,29)
InChIKeyHWBKDWWYONYXDI-UHFFFAOYSA-N
MW381.40 g/mol
LogP2.94
Rot. Bonds5

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

2-[2-[(2-imidazol-1-ylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168571477) has the molecular formula C21H15N7O and a molecular weight of 381.40 g/mol. Its IUPAC name is 2-[2-[(2-imidazol-1-ylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[(2-imidazol-1-ylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168571477
Molecular FormulaC21H15N7O
Molecular Weight381.40 g/mol
Exact Mass381.13
IUPAC Name2-[2-[(2-imidazol-1-ylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2ccccc2-n2ccnc2)[nH]c1=O
InChIInChI=1S/C21H15N7O/c22-12-17-19(15-6-2-1-3-7-15)25-21(26-20(17)29)27-24-13-16-8-4-5-9-18(16)28-11-10-23-14-28/h1-11,13-14H,(H2,25,26,27,29)
InChIKeyHWBKDWWYONYXDI-UHFFFAOYSA-N
XLogP2.94
TPSA111.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 52.94
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-[(2-imidazol-1-ylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[(2-imidazol-1-ylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168571477) is 2-[2-[(2-imidazol-1-ylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[(2-imidazol-1-ylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[(2-imidazol-1-ylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(NN=Cc2ccccc2-n2ccnc2)[nH]c1=O.
What is the InChIKey of 2-[2-[(2-imidazol-1-ylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is HWBKDWWYONYXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N7O/c22-12-17-19(15-6-2-1-3-7-15)25-21(26-20(17)29)27-24-13-16-8-4-5-9-18(16)28-11-10-23-14-28/h1-11,13-14H,(H2,25,26,27,29).
What are the key properties of 2-[2-[(2-imidazol-1-ylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[(2-imidazol-1-ylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 381.40 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-imidazol-1-ylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168571477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).