3-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]benzonitrile

C12H12N6 — CID 80927950

IUPAC3-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]benzonitrile
SMILESCc1nc(NN)cc(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C12H12N6/c1-8-15-11(6-12(16-8)18-14)17-10-4-2-3-9(5-10)7-13/h2-6H,14H2,1H3,(H2,15,16,17,18)
InChIKeyCKEUTJIHJLWOLB-UHFFFAOYSA-N
MW240.27 g/mol
LogP1.69
Rot. Bonds3

About 3-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]benzonitrile

3-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]benzonitrile (PubChem CID 80927950) has the molecular formula C12H12N6 and a molecular weight of 240.27 g/mol. Its IUPAC name is 3-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]benzonitrile
PubChem CID80927950
Molecular FormulaC12H12N6
Molecular Weight240.27 g/mol
Exact Mass240.11
IUPAC Name3-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]benzonitrile
SMILESCc1nc(NN)cc(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C12H12N6/c1-8-15-11(6-12(16-8)18-14)17-10-4-2-3-9(5-10)7-13/h2-6H,14H2,1H3,(H2,15,16,17,18)
InChIKeyCKEUTJIHJLWOLB-UHFFFAOYSA-N
XLogP1.69
TPSA99.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 51.69
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-[(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)amino]benzonitrile
CID 80969827
3-[[6-(4-tert-butylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877795
3-[[6-(cyclopentylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112868777
3-[[6-(3-chloro-4-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112878212
3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112871646
2-bromo-4-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]benzonitrile
CID 112736248
3-[[2-methyl-6-(2-phenoxyanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112879076
3-[[6-(3-cyanoanilino)-2-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112881724
4-[[6-(3-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112878011
3-[[6-(5-chloro-2-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112878241
3-[(2-amino-6-chloropyrimidin-4-yl)amino]benzonitrile
CID 80734947
3-[[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877287

Frequently Asked Questions

What is the IUPAC name of 3-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]benzonitrile?
The IUPAC name of 3-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]benzonitrile (CID 80927950) is 3-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 3-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]benzonitrile?
The canonical SMILES for 3-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]benzonitrile is Cc1nc(NN)cc(Nc2cccc(C#N)c2)n1.
What is the InChIKey of 3-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]benzonitrile?
The InChIKey is CKEUTJIHJLWOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6/c1-8-15-11(6-12(16-8)18-14)17-10-4-2-3-9(5-10)7-13/h2-6H,14H2,1H3,(H2,15,16,17,18).
What are the key properties of 3-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]benzonitrile?
3-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]benzonitrile has a molecular weight of 240.27 g/mol, XLogP of 1.69, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 80927950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).