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

C22H14BrN5O2 — CID 168570749

IUPAC2-[2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2ccc(-c3ccc(Br)cc3)o2)[nH]c1=O
InChIInChI=1S/C22H14BrN5O2/c23-16-8-6-14(7-9-16)19-11-10-17(30-19)13-25-28-22-26-20(15-4-2-1-3-5-15)18(12-24)21(29)27-22/h1-11,13H,(H2,26,27,28,29)
InChIKeyVMRVCWHKIFQBOU-UHFFFAOYSA-N
MW460.29 g/mol
LogP4.78
Rot. Bonds5

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

2-[2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168570749) has the molecular formula C22H14BrN5O2 and a molecular weight of 460.29 g/mol. Its IUPAC name is 2-[2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168570749
Molecular FormulaC22H14BrN5O2
Molecular Weight460.29 g/mol
Exact Mass459.03
IUPAC Name2-[2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2ccc(-c3ccc(Br)cc3)o2)[nH]c1=O
InChIInChI=1S/C22H14BrN5O2/c23-16-8-6-14(7-9-16)19-11-10-17(30-19)13-25-28-22-26-20(15-4-2-1-3-5-15)18(12-24)21(29)27-22/h1-11,13H,(H2,26,27,28,29)
InChIKeyVMRVCWHKIFQBOU-UHFFFAOYSA-N
XLogP4.78
TPSA107.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.29
LogP ≤ 54.78
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-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168570749) is 2-[2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(NN=Cc2ccc(-c3ccc(Br)cc3)o2)[nH]c1=O.
What is the InChIKey of 2-[2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is VMRVCWHKIFQBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrN5O2/c23-16-8-6-14(7-9-16)19-11-10-17(30-19)13-25-28-22-26-20(15-4-2-1-3-5-15)18(12-24)21(29)27-22/h1-11,13H,(H2,26,27,28,29).
What are the key properties of 2-[2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 460.29 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168570749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).