4-[[5-fluoro-6-(4-hydroxyanilino)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-4-yl]amino]benzene-1,2-diol

C22H16FN5O6 — CID 59774690

IUPAC4-[[5-fluoro-6-(4-hydroxyanilino)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-4-yl]amino]benzene-1,2-diol
SMILESO=[N+]([O-])c1ccc(/C=C/c2nc(Nc3ccc(O)cc3)c(F)c(Nc3ccc(O)c(O)c3)n2)o1
InChIInChI=1S/C22H16FN5O6/c23-20-21(24-12-1-4-14(29)5-2-12)26-18(9-6-15-7-10-19(34-15)28(32)33)27-22(20)25-13-3-8-16(30)17(31)11-13/h1-11,29-31H,(H2,24,25,26,27)/b9-6+
InChIKeyQBQUBLXALPILMK-RMKNXTFCSA-N
MW465.40 g/mol
LogP4.89
Rot. Bonds7

About 4-[[5-fluoro-6-(4-hydroxyanilino)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-4-yl]amino]benzene-1,2-diol

4-[[5-fluoro-6-(4-hydroxyanilino)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-4-yl]amino]benzene-1,2-diol (PubChem CID 59774690) has the molecular formula C22H16FN5O6 and a molecular weight of 465.40 g/mol. Its IUPAC name is 4-[[5-fluoro-6-(4-hydroxyanilino)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-4-yl]amino]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[5-fluoro-6-(4-hydroxyanilino)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-4-yl]amino]benzene-1,2-diol
PubChem CID59774690
Molecular FormulaC22H16FN5O6
Molecular Weight465.40 g/mol
Exact Mass465.11
IUPAC Name4-[[5-fluoro-6-(4-hydroxyanilino)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-4-yl]amino]benzene-1,2-diol
SMILESO=[N+]([O-])c1ccc(/C=C/c2nc(Nc3ccc(O)cc3)c(F)c(Nc3ccc(O)c(O)c3)n2)o1
InChIInChI=1S/C22H16FN5O6/c23-20-21(24-12-1-4-14(29)5-2-12)26-18(9-6-15-7-10-19(34-15)28(32)33)27-22(20)25-13-3-8-16(30)17(31)11-13/h1-11,29-31H,(H2,24,25,26,27)/b9-6+
InChIKeyQBQUBLXALPILMK-RMKNXTFCSA-N
XLogP4.89
TPSA166.81 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.40
LogP ≤ 54.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[6,7-difluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol
CID 140510614
ethane;4-[[7-fluoro-6-morpholin-4-yl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol
CID 145476465
4-[[6-fluoro-7-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]benzene-1,2-diol;bis(4-[[6-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]benzene-1,2-diol);4-[[7-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-5-yl]amino]benzene-1,2-diol
CID 160587704
3-[(Z)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-oxadiazol-5-amine
CID 23274283
7-fluoro-2-[2-(5-nitrofuran-2-yl)ethenyl]-N-(3-pyrrolidin-1-ylpropyl)quinazolin-4-amine
CID 69229320
acetic acid;2-amino-5-fluorobenzamide;4-aminophenol;4-chloro-6-fluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazoline;6-fluoro-2-methyl-3H-quinazolin-4-one;6-fluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-3H-quinazolin-4-one;4-[[6-fluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol;5-nitrofuran-2-carbaldehyde;pentachloro-λ5-phosphane;phosphoryl trichloride;hydrochloride
CID 160744676
4-(4-nitroanilino)benzene-1,2-diol
CID 154216315
N-ethyl-7-fluoro-6-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-amine
CID 59743267
N-cyclopropyl-5-fluoro-6-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-amine
CID 90958018
4-[2-(5-nitrofuran-2-yl)ethenyl]pyridine
CID 131848791
3-[[[6-fluoro-5-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-4-yl]amino]oxymethyl]-6,7-dihydroxy-1,2,3,4-tetrahydroquinoxaline-2-carboxylic acid
CID 72558219
4-[7-fluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-6-yl]morpholine
CID 69170976

Frequently Asked Questions

What is the IUPAC name of 4-[[5-fluoro-6-(4-hydroxyanilino)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-4-yl]amino]benzene-1,2-diol?
The IUPAC name of 4-[[5-fluoro-6-(4-hydroxyanilino)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-4-yl]amino]benzene-1,2-diol (CID 59774690) is 4-[[5-fluoro-6-(4-hydroxyanilino)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-4-yl]amino]benzene-1,2-diol.
What is the SMILES notation for 4-[[5-fluoro-6-(4-hydroxyanilino)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-4-yl]amino]benzene-1,2-diol?
The canonical SMILES for 4-[[5-fluoro-6-(4-hydroxyanilino)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-4-yl]amino]benzene-1,2-diol is O=[N+]([O-])c1ccc(/C=C/c2nc(Nc3ccc(O)cc3)c(F)c(Nc3ccc(O)c(O)c3)n2)o1.
What is the InChIKey of 4-[[5-fluoro-6-(4-hydroxyanilino)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-4-yl]amino]benzene-1,2-diol?
The InChIKey is QBQUBLXALPILMK-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H16FN5O6/c23-20-21(24-12-1-4-14(29)5-2-12)26-18(9-6-15-7-10-19(34-15)28(32)33)27-22(20)25-13-3-8-16(30)17(31)11-13/h1-11,29-31H,(H2,24,25,26,27)/b9-6+.
What are the key properties of 4-[[5-fluoro-6-(4-hydroxyanilino)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-4-yl]amino]benzene-1,2-diol?
4-[[5-fluoro-6-(4-hydroxyanilino)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-4-yl]amino]benzene-1,2-diol has a molecular weight of 465.40 g/mol, XLogP of 4.89, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-fluoro-6-(4-hydroxyanilino)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-4-yl]amino]benzene-1,2-diol is sourced from PubChem (CID 59774690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).