4-chloro-3-[(6-hydrazinylpyrimidin-4-yl)amino]benzonitrile

C11H9ClN6 — CID 80926363

IUPAC4-chloro-3-[(6-hydrazinylpyrimidin-4-yl)amino]benzonitrile
SMILESN#Cc1ccc(Cl)c(Nc2cc(NN)ncn2)c1
InChIInChI=1S/C11H9ClN6/c12-8-2-1-7(5-13)3-9(8)17-10-4-11(18-14)16-6-15-10/h1-4,6H,14H2,(H2,15,16,17,18)
InChIKeyZIUPPPCMPSCRHV-UHFFFAOYSA-N
MW260.69 g/mol
LogP2.03
Rot. Bonds3

About 4-chloro-3-[(6-hydrazinylpyrimidin-4-yl)amino]benzonitrile

4-chloro-3-[(6-hydrazinylpyrimidin-4-yl)amino]benzonitrile (PubChem CID 80926363) has the molecular formula C11H9ClN6 and a molecular weight of 260.69 g/mol. Its IUPAC name is 4-chloro-3-[(6-hydrazinylpyrimidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-chloro-3-[(6-hydrazinylpyrimidin-4-yl)amino]benzonitrile
PubChem CID80926363
Molecular FormulaC11H9ClN6
Molecular Weight260.69 g/mol
Exact Mass260.06
IUPAC Name4-chloro-3-[(6-hydrazinylpyrimidin-4-yl)amino]benzonitrile
SMILESN#Cc1ccc(Cl)c(Nc2cc(NN)ncn2)c1
InChIInChI=1S/C11H9ClN6/c12-8-2-1-7(5-13)3-9(8)17-10-4-11(18-14)16-6-15-10/h1-4,6H,14H2,(H2,15,16,17,18)
InChIKeyZIUPPPCMPSCRHV-UHFFFAOYSA-N
XLogP2.03
TPSA99.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.69
LogP ≤ 52.03
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

3-[(6-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80852551
3-[(2-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80851663
3-chloro-4-[(2-hydrazinyl-4-pyridinyl)amino]benzonitrile
CID 107810668
N-(2-chloro-4-methylphenyl)-6-hydrazinylpyrimidin-4-amine
CID 80919851
2-fluoro-6-[(6-hydrazinylpyrimidin-4-yl)amino]benzonitrile
CID 80907497
3-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-chlorobenzonitrile
CID 106772546
4-chloro-3-[[2-(ethylamino)pyrimidin-4-yl]amino]benzonitrile
CID 80852171
3-(2-amino-5-chloroanilino)-4-chlorobenzonitrile
CID 113315838
N-(2-bromo-5-chlorophenyl)-6-hydrazinylpyrimidin-4-amine
CID 81272468
3-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80947200
4-N,6-N-bis(2-chlorophenyl)pyrimidine-4,6-diamine
CID 112865738
3-[(6-amino-2-propylpyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80950260

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(6-hydrazinylpyrimidin-4-yl)amino]benzonitrile?
The IUPAC name of 4-chloro-3-[(6-hydrazinylpyrimidin-4-yl)amino]benzonitrile (CID 80926363) is 4-chloro-3-[(6-hydrazinylpyrimidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 4-chloro-3-[(6-hydrazinylpyrimidin-4-yl)amino]benzonitrile?
The canonical SMILES for 4-chloro-3-[(6-hydrazinylpyrimidin-4-yl)amino]benzonitrile is N#Cc1ccc(Cl)c(Nc2cc(NN)ncn2)c1.
What is the InChIKey of 4-chloro-3-[(6-hydrazinylpyrimidin-4-yl)amino]benzonitrile?
The InChIKey is ZIUPPPCMPSCRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN6/c12-8-2-1-7(5-13)3-9(8)17-10-4-11(18-14)16-6-15-10/h1-4,6H,14H2,(H2,15,16,17,18).
What are the key properties of 4-chloro-3-[(6-hydrazinylpyrimidin-4-yl)amino]benzonitrile?
4-chloro-3-[(6-hydrazinylpyrimidin-4-yl)amino]benzonitrile has a molecular weight of 260.69 g/mol, XLogP of 2.03, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(6-hydrazinylpyrimidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 80926363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).