4-chloro-2-[(2-ethyl-6-hydrazinylpyrimidin-4-yl)amino]benzonitrile

C13H13ClN6 — CID 80937547

IUPAC4-chloro-2-[(2-ethyl-6-hydrazinylpyrimidin-4-yl)amino]benzonitrile
SMILESCCc1nc(NN)cc(Nc2cc(Cl)ccc2C#N)n1
InChIInChI=1S/C13H13ClN6/c1-2-11-18-12(6-13(19-11)20-16)17-10-5-9(14)4-3-8(10)7-15/h3-6H,2,16H2,1H3,(H2,17,18,19,20)
InChIKeyJAUJPISWLYREIE-UHFFFAOYSA-N
MW288.74 g/mol
LogP2.59
Rot. Bonds4

About 4-chloro-2-[(2-ethyl-6-hydrazinylpyrimidin-4-yl)amino]benzonitrile

4-chloro-2-[(2-ethyl-6-hydrazinylpyrimidin-4-yl)amino]benzonitrile (PubChem CID 80937547) has the molecular formula C13H13ClN6 and a molecular weight of 288.74 g/mol. Its IUPAC name is 4-chloro-2-[(2-ethyl-6-hydrazinylpyrimidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[(2-ethyl-6-hydrazinylpyrimidin-4-yl)amino]benzonitrile
PubChem CID80937547
Molecular FormulaC13H13ClN6
Molecular Weight288.74 g/mol
Exact Mass288.09
IUPAC Name4-chloro-2-[(2-ethyl-6-hydrazinylpyrimidin-4-yl)amino]benzonitrile
SMILESCCc1nc(NN)cc(Nc2cc(Cl)ccc2C#N)n1
InChIInChI=1S/C13H13ClN6/c1-2-11-18-12(6-13(19-11)20-16)17-10-5-9(14)4-3-8(10)7-15/h3-6H,2,16H2,1H3,(H2,17,18,19,20)
InChIKeyJAUJPISWLYREIE-UHFFFAOYSA-N
XLogP2.59
TPSA99.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.74
LogP ≤ 52.59
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-chloro-2-[(6-chloro-2-ethylpyrimidin-4-yl)amino]benzonitrile
CID 80935656
N-(2,4-dichlorophenyl)-2-ethyl-6-hydrazinylpyrimidin-4-amine
CID 80937232
4-chloro-2-[(6-hydrazinylpyrazin-2-yl)amino]benzonitrile
CID 80915904
N-(2-chlorophenyl)-2-ethyl-6-hydrazinylpyrimidin-4-amine
CID 80938024
4-chloro-2-[[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile
CID 80840258
4-N-(5-chloro-2-fluorophenyl)-2-ethyl-6-N-methylpyrimidine-4,6-diamine
CID 80933034
4-N-(2,5-dichlorophenyl)-6-N,2-diethylpyrimidine-4,6-diamine
CID 80933323
4-N-(5-chloro-2-fluorophenyl)-6-N,2-diethylpyrimidine-4,6-diamine
CID 80934267
4-N-(5-chloro-2-fluorophenyl)-2-ethylpyrimidine-4,6-diamine
CID 80934192
2-[(6-aminopyrazin-2-yl)amino]-4-chlorobenzonitrile
CID 80647352
4-N-(2-bromo-5-chlorophenyl)-2-ethyl-6-N-methylpyrimidine-4,6-diamine
CID 81272386
2-[(6-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80841289

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2-ethyl-6-hydrazinylpyrimidin-4-yl)amino]benzonitrile?
The IUPAC name of 4-chloro-2-[(2-ethyl-6-hydrazinylpyrimidin-4-yl)amino]benzonitrile (CID 80937547) is 4-chloro-2-[(2-ethyl-6-hydrazinylpyrimidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[(2-ethyl-6-hydrazinylpyrimidin-4-yl)amino]benzonitrile?
The canonical SMILES for 4-chloro-2-[(2-ethyl-6-hydrazinylpyrimidin-4-yl)amino]benzonitrile is CCc1nc(NN)cc(Nc2cc(Cl)ccc2C#N)n1.
What is the InChIKey of 4-chloro-2-[(2-ethyl-6-hydrazinylpyrimidin-4-yl)amino]benzonitrile?
The InChIKey is JAUJPISWLYREIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN6/c1-2-11-18-12(6-13(19-11)20-16)17-10-5-9(14)4-3-8(10)7-15/h3-6H,2,16H2,1H3,(H2,17,18,19,20).
What are the key properties of 4-chloro-2-[(2-ethyl-6-hydrazinylpyrimidin-4-yl)amino]benzonitrile?
4-chloro-2-[(2-ethyl-6-hydrazinylpyrimidin-4-yl)amino]benzonitrile has a molecular weight of 288.74 g/mol, XLogP of 2.59, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2-ethyl-6-hydrazinylpyrimidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 80937547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).