3-(N-(5-fluoro-2-hydrazinylpyrimidin-4-yl)anilino)propanenitrile

C13H13FN6 — CID 80916506

IUPAC3-(N-(5-fluoro-2-hydrazinylpyrimidin-4-yl)anilino)propanenitrile
SMILESN#CCCN(c1ccccc1)c1nc(NN)ncc1F
InChIInChI=1S/C13H13FN6/c14-11-9-17-13(19-16)18-12(11)20(8-4-7-15)10-5-2-1-3-6-10/h1-3,5-6,9H,4,8,16H2,(H,17,18,19)
InChIKeyYLOPWAHBSOSXDK-UHFFFAOYSA-N
MW272.29 g/mol
LogP1.95
Rot. Bonds5

About 3-(N-(5-fluoro-2-hydrazinylpyrimidin-4-yl)anilino)propanenitrile

3-(N-(5-fluoro-2-hydrazinylpyrimidin-4-yl)anilino)propanenitrile (PubChem CID 80916506) has the molecular formula C13H13FN6 and a molecular weight of 272.29 g/mol. Its IUPAC name is 3-(N-(5-fluoro-2-hydrazinylpyrimidin-4-yl)anilino)propanenitrile.

Molecular Properties

Compound Name3-(N-(5-fluoro-2-hydrazinylpyrimidin-4-yl)anilino)propanenitrile
PubChem CID80916506
Molecular FormulaC13H13FN6
Molecular Weight272.29 g/mol
Exact Mass272.12
IUPAC Name3-(N-(5-fluoro-2-hydrazinylpyrimidin-4-yl)anilino)propanenitrile
SMILESN#CCCN(c1ccccc1)c1nc(NN)ncc1F
InChIInChI=1S/C13H13FN6/c14-11-9-17-13(19-16)18-12(11)20(8-4-7-15)10-5-2-1-3-6-10/h1-3,5-6,9H,4,8,16H2,(H,17,18,19)
InChIKeyYLOPWAHBSOSXDK-UHFFFAOYSA-N
XLogP1.95
TPSA90.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 51.95
H-Bond Donors ≤ 52
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

3-(N-(5-fluoropyrimidin-2-yl)anilino)propanenitrile
CID 104606070
5-fluoro-2-hydrazinyl-N-methyl-N-(2-phenylethyl)pyrimidin-4-amine
CID 80931324
3-(N-(3-aminopyrazin-2-yl)anilino)propanenitrile
CID 102985244
N-ethyl-5-fluoro-2-hydrazinyl-N-(2-methylphenyl)pyrimidin-4-amine
CID 80916335
3-(N-(5-amino-3-bromo-4-methyl-2-pyridinyl)anilino)propanenitrile
CID 104506211
5-fluoro-N-(2-fluorophenyl)-2-hydrazinyl-N-methylpyrimidin-4-amine
CID 80908250
5-amino-6-[N-(2-cyanoethyl)anilino]pyridine-3-carboxylic acid
CID 81447117
4-N-ethyl-5-fluoro-4-N-phenylpyrimidine-2,4-diamine
CID 80756179
5-fluoro-2-hydrazinyl-N-methyl-N-[(2-methylphenyl)methyl]pyrimidin-4-amine
CID 80899397
3-(N-[5-(chloromethyl)-3-methyl-2-pyridinyl]anilino)propanenitrile
CID 80628426
3-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile
CID 80812628
4-[N-(2-cyanoethyl)anilino]-3-fluorobenzonitrile
CID 43656974

Frequently Asked Questions

What is the IUPAC name of 3-(N-(5-fluoro-2-hydrazinylpyrimidin-4-yl)anilino)propanenitrile?
The IUPAC name of 3-(N-(5-fluoro-2-hydrazinylpyrimidin-4-yl)anilino)propanenitrile (CID 80916506) is 3-(N-(5-fluoro-2-hydrazinylpyrimidin-4-yl)anilino)propanenitrile.
What is the SMILES notation for 3-(N-(5-fluoro-2-hydrazinylpyrimidin-4-yl)anilino)propanenitrile?
The canonical SMILES for 3-(N-(5-fluoro-2-hydrazinylpyrimidin-4-yl)anilino)propanenitrile is N#CCCN(c1ccccc1)c1nc(NN)ncc1F.
What is the InChIKey of 3-(N-(5-fluoro-2-hydrazinylpyrimidin-4-yl)anilino)propanenitrile?
The InChIKey is YLOPWAHBSOSXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN6/c14-11-9-17-13(19-16)18-12(11)20(8-4-7-15)10-5-2-1-3-6-10/h1-3,5-6,9H,4,8,16H2,(H,17,18,19).
What are the key properties of 3-(N-(5-fluoro-2-hydrazinylpyrimidin-4-yl)anilino)propanenitrile?
3-(N-(5-fluoro-2-hydrazinylpyrimidin-4-yl)anilino)propanenitrile has a molecular weight of 272.29 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(5-fluoro-2-hydrazinylpyrimidin-4-yl)anilino)propanenitrile is sourced from PubChem (CID 80916506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).