3-[(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)amino]benzonitrile

C15H18N6 — CID 80969827

IUPAC3-[(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)amino]benzonitrile
SMILESCC(C)(C)c1nc(NN)cc(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C15H18N6/c1-15(2,3)14-19-12(8-13(20-14)21-17)18-11-6-4-5-10(7-11)9-16/h4-8H,17H2,1-3H3,(H2,18,19,20,21)
InChIKeyOEZHATMLQRYCEY-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.67
Rot. Bonds3

About 3-[(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)amino]benzonitrile

3-[(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)amino]benzonitrile (PubChem CID 80969827) has the molecular formula C15H18N6 and a molecular weight of 282.35 g/mol. Its IUPAC name is 3-[(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-[(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)amino]benzonitrile
PubChem CID80969827
Molecular FormulaC15H18N6
Molecular Weight282.35 g/mol
Exact Mass282.16
IUPAC Name3-[(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)amino]benzonitrile
SMILESCC(C)(C)c1nc(NN)cc(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C15H18N6/c1-15(2,3)14-19-12(8-13(20-14)21-17)18-11-6-4-5-10(7-11)9-16/h4-8H,17H2,1-3H3,(H2,18,19,20,21)
InChIKeyOEZHATMLQRYCEY-UHFFFAOYSA-N
XLogP2.67
TPSA99.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.67
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-hydrazinyl-2-methylpyrimidin-4-yl)amino]benzonitrile
CID 80927950
2-tert-butyl-N-(3-chlorophenyl)-6-hydrazinylpyrimidin-4-amine
CID 80968809
3-[[6-(4-tert-butylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877795
3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]benzonitrile
CID 80973324
2-tert-butyl-N-(2,6-difluorophenyl)-6-hydrazinylpyrimidin-4-amine
CID 80969498
3-[[6-(3-cyanoanilino)-2-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112881724
2-tert-butyl-N-(3,5-difluorophenyl)-6-hydrazinylpyrimidin-4-amine
CID 80968503
3-[(2-amino-6-chloropyrimidin-4-yl)amino]benzonitrile
CID 80734947
3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112871646
3-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile
CID 114563663
3-hydrazinylbenzonitrile chloride
CID 18677448
3-[[6-(3-chloro-4-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112878212

Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)amino]benzonitrile?
The IUPAC name of 3-[(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)amino]benzonitrile (CID 80969827) is 3-[(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 3-[(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)amino]benzonitrile?
The canonical SMILES for 3-[(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)amino]benzonitrile is CC(C)(C)c1nc(NN)cc(Nc2cccc(C#N)c2)n1.
What is the InChIKey of 3-[(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)amino]benzonitrile?
The InChIKey is OEZHATMLQRYCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6/c1-15(2,3)14-19-12(8-13(20-14)21-17)18-11-6-4-5-10(7-11)9-16/h4-8H,17H2,1-3H3,(H2,18,19,20,21).
What are the key properties of 3-[(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)amino]benzonitrile?
3-[(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)amino]benzonitrile has a molecular weight of 282.35 g/mol, XLogP of 2.67, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 80969827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).