2-[2-[(6-fluoro-2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

C18H11FN6O4 — CID 168571786

IUPAC2-[2-[(6-fluoro-2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2c(F)ccc([N+](=O)[O-])c2O)[nH]c1=O
InChIInChI=1S/C18H11FN6O4/c19-13-6-7-14(25(28)29)16(26)12(13)9-21-24-18-22-15(10-4-2-1-3-5-10)11(8-20)17(27)23-18/h1-7,9,26H,(H2,22,23,24,27)
InChIKeyARLWCDAGULTUAT-UHFFFAOYSA-N
MW394.32 g/mol
LogP2.51
Rot. Bonds5

About 2-[2-[(6-fluoro-2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

2-[2-[(6-fluoro-2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168571786) has the molecular formula C18H11FN6O4 and a molecular weight of 394.32 g/mol. Its IUPAC name is 2-[2-[(6-fluoro-2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[(6-fluoro-2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168571786
Molecular FormulaC18H11FN6O4
Molecular Weight394.32 g/mol
Exact Mass394.08
IUPAC Name2-[2-[(6-fluoro-2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2c(F)ccc([N+](=O)[O-])c2O)[nH]c1=O
InChIInChI=1S/C18H11FN6O4/c19-13-6-7-14(25(28)29)16(26)12(13)9-21-24-18-22-15(10-4-2-1-3-5-10)11(8-20)17(27)23-18/h1-7,9,26H,(H2,22,23,24,27)
InChIKeyARLWCDAGULTUAT-UHFFFAOYSA-N
XLogP2.51
TPSA157.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.32
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[(6-fluoro-2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[(6-fluoro-2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168571786) is 2-[2-[(6-fluoro-2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[(6-fluoro-2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[(6-fluoro-2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(NN=Cc2c(F)ccc([N+](=O)[O-])c2O)[nH]c1=O.
What is the InChIKey of 2-[2-[(6-fluoro-2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is ARLWCDAGULTUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11FN6O4/c19-13-6-7-14(25(28)29)16(26)12(13)9-21-24-18-22-15(10-4-2-1-3-5-10)11(8-20)17(27)23-18/h1-7,9,26H,(H2,22,23,24,27).
What are the key properties of 2-[2-[(6-fluoro-2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[(6-fluoro-2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 394.32 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-fluoro-2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168571786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).