3-bromo-4-[(5-fluoro-2-hydrazinylpyrimidin-4-yl)amino]benzonitrile

C11H8BrFN6 — CID 114002302

IUPAC3-bromo-4-[(5-fluoro-2-hydrazinylpyrimidin-4-yl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2nc(NN)ncc2F)c(Br)c1
InChIInChI=1S/C11H8BrFN6/c12-7-3-6(4-14)1-2-9(7)17-10-8(13)5-16-11(18-10)19-15/h1-3,5H,15H2,(H2,16,17,18,19)
InChIKeyBLOGEFMSOKBOGP-UHFFFAOYSA-N
MW323.13 g/mol
LogP2.28
Rot. Bonds3

About 3-bromo-4-[(5-fluoro-2-hydrazinylpyrimidin-4-yl)amino]benzonitrile

3-bromo-4-[(5-fluoro-2-hydrazinylpyrimidin-4-yl)amino]benzonitrile (PubChem CID 114002302) has the molecular formula C11H8BrFN6 and a molecular weight of 323.13 g/mol. Its IUPAC name is 3-bromo-4-[(5-fluoro-2-hydrazinylpyrimidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(5-fluoro-2-hydrazinylpyrimidin-4-yl)amino]benzonitrile
PubChem CID114002302
Molecular FormulaC11H8BrFN6
Molecular Weight323.13 g/mol
Exact Mass322.00
IUPAC Name3-bromo-4-[(5-fluoro-2-hydrazinylpyrimidin-4-yl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2nc(NN)ncc2F)c(Br)c1
InChIInChI=1S/C11H8BrFN6/c12-7-3-6(4-14)1-2-9(7)17-10-8(13)5-16-11(18-10)19-15/h1-3,5H,15H2,(H2,16,17,18,19)
InChIKeyBLOGEFMSOKBOGP-UHFFFAOYSA-N
XLogP2.28
TPSA99.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.13
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2-amino-5-bromopyrimidin-4-yl)amino]-3-bromobenzonitrile
CID 107795143
3-bromo-4-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 107795234
3-chloro-4-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 107810601
3-bromo-4-[(3,5-dichloro-6-hydrazinyl-2-pyridinyl)amino]benzonitrile
CID 107795514
2-[(5-fluoro-2-hydrazinylpyrimidin-4-yl)amino]-6-methylbenzonitrile
CID 107802105
4-[(3-amino-5-bromo-2-pyridinyl)amino]-3-bromobenzonitrile
CID 107787260
5-bromo-N-(2-bromo-4-methylphenyl)-2-hydrazinylpyrimidin-4-amine
CID 80930663
3-chloro-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]benzonitrile
CID 114003592
4-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]-3-chlorobenzonitrile
CID 107810649
4-bromo-2-[(5-bromo-2-hydrazinylpyrimidin-4-yl)amino]benzonitrile
CID 114002825
3-bromo-4-[(6-hydrazinyl-5-propan-2-ylpyrimidin-4-yl)amino]benzonitrile
CID 107795538
N-(2-chloro-5-fluorophenyl)-5-fluoro-2-hydrazinylpyrimidin-4-amine
CID 107531935

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(5-fluoro-2-hydrazinylpyrimidin-4-yl)amino]benzonitrile?
The IUPAC name of 3-bromo-4-[(5-fluoro-2-hydrazinylpyrimidin-4-yl)amino]benzonitrile (CID 114002302) is 3-bromo-4-[(5-fluoro-2-hydrazinylpyrimidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[(5-fluoro-2-hydrazinylpyrimidin-4-yl)amino]benzonitrile?
The canonical SMILES for 3-bromo-4-[(5-fluoro-2-hydrazinylpyrimidin-4-yl)amino]benzonitrile is N#Cc1ccc(Nc2nc(NN)ncc2F)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(5-fluoro-2-hydrazinylpyrimidin-4-yl)amino]benzonitrile?
The InChIKey is BLOGEFMSOKBOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrFN6/c12-7-3-6(4-14)1-2-9(7)17-10-8(13)5-16-11(18-10)19-15/h1-3,5H,15H2,(H2,16,17,18,19).
What are the key properties of 3-bromo-4-[(5-fluoro-2-hydrazinylpyrimidin-4-yl)amino]benzonitrile?
3-bromo-4-[(5-fluoro-2-hydrazinylpyrimidin-4-yl)amino]benzonitrile has a molecular weight of 323.13 g/mol, XLogP of 2.28, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(5-fluoro-2-hydrazinylpyrimidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 114002302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).