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

C18H11FIN5O — CID 168572858

IUPAC2-[2-[(2-fluoro-5-iodophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2cc(I)ccc2F)[nH]c1=O
InChIInChI=1S/C18H11FIN5O/c19-15-7-6-13(20)8-12(15)10-22-25-18-23-16(11-4-2-1-3-5-11)14(9-21)17(26)24-18/h1-8,10H,(H2,23,24,25,26)
InChIKeyHAQWTKQPJDXQRA-UHFFFAOYSA-N
MW459.22 g/mol
LogP3.50
Rot. Bonds4

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

2-[2-[(2-fluoro-5-iodophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168572858) has the molecular formula C18H11FIN5O and a molecular weight of 459.22 g/mol. Its IUPAC name is 2-[2-[(2-fluoro-5-iodophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[(2-fluoro-5-iodophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168572858
Molecular FormulaC18H11FIN5O
Molecular Weight459.22 g/mol
Exact Mass459.00
IUPAC Name2-[2-[(2-fluoro-5-iodophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2cc(I)ccc2F)[nH]c1=O
InChIInChI=1S/C18H11FIN5O/c19-15-7-6-13(20)8-12(15)10-22-25-18-23-16(11-4-2-1-3-5-11)14(9-21)17(26)24-18/h1-8,10H,(H2,23,24,25,26)
InChIKeyHAQWTKQPJDXQRA-UHFFFAOYSA-N
XLogP3.50
TPSA93.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.22
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(5-ethynyl-2-fluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571834
2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-5-iodobenzoic acid
CID 168570842
2-[2-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572825
2-[2-[(4-fluoro-1H-indol-7-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571865
2-[2-[(3-cyano-2,6-difluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572734
2-[2-[(4-chloro-2,3-difluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573667
2-[2-[(4-fluoro-3,5-dimethylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573097
2-[2-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572657
2-[2-[[2,6-difluoro-4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573661
2-[2-[(3-ethoxy-2,4-difluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571506
2-[2-[(3-chloro-2,4,6-trifluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573669
2-[2-[(4-chloro-2-methylsulfonylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571996

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-fluoro-5-iodophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[(2-fluoro-5-iodophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168572858) is 2-[2-[(2-fluoro-5-iodophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[(2-fluoro-5-iodophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[(2-fluoro-5-iodophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(NN=Cc2cc(I)ccc2F)[nH]c1=O.
What is the InChIKey of 2-[2-[(2-fluoro-5-iodophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is HAQWTKQPJDXQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11FIN5O/c19-15-7-6-13(20)8-12(15)10-22-25-18-23-16(11-4-2-1-3-5-11)14(9-21)17(26)24-18/h1-8,10H,(H2,23,24,25,26).
What are the key properties of 2-[2-[(2-fluoro-5-iodophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[(2-fluoro-5-iodophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 459.22 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-fluoro-5-iodophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168572858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).