3-[(2-amino-6-hydrazinylpyrimidin-4-yl)amino]-4-methylbenzonitrile

C12H13N7 — CID 80908717

IUPAC3-[(2-amino-6-hydrazinylpyrimidin-4-yl)amino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1Nc1cc(NN)nc(N)n1
InChIInChI=1S/C12H13N7/c1-7-2-3-8(6-13)4-9(7)16-10-5-11(19-15)18-12(14)17-10/h2-5H,15H2,1H3,(H4,14,16,17,18,19)
InChIKeyAKMYEFAXBPPUNW-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.27
Rot. Bonds3

About 3-[(2-amino-6-hydrazinylpyrimidin-4-yl)amino]-4-methylbenzonitrile

3-[(2-amino-6-hydrazinylpyrimidin-4-yl)amino]-4-methylbenzonitrile (PubChem CID 80908717) has the molecular formula C12H13N7 and a molecular weight of 255.29 g/mol. Its IUPAC name is 3-[(2-amino-6-hydrazinylpyrimidin-4-yl)amino]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[(2-amino-6-hydrazinylpyrimidin-4-yl)amino]-4-methylbenzonitrile
PubChem CID80908717
Molecular FormulaC12H13N7
Molecular Weight255.29 g/mol
Exact Mass255.12
IUPAC Name3-[(2-amino-6-hydrazinylpyrimidin-4-yl)amino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1Nc1cc(NN)nc(N)n1
InChIInChI=1S/C12H13N7/c1-7-2-3-8(6-13)4-9(7)16-10-5-11(19-15)18-12(14)17-10/h2-5H,15H2,1H3,(H4,14,16,17,18,19)
InChIKeyAKMYEFAXBPPUNW-UHFFFAOYSA-N
XLogP1.27
TPSA125.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[(4-amino-5-methyl-2-pyridinyl)amino]-4-methylbenzonitrile
CID 83266542
3-[(6-chloro-2-pyridinyl)amino]-4-methylbenzonitrile
CID 55213185
4-[[6-(2,5-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877401
3-bromo-4-[(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)amino]benzonitrile
CID 107795536
3-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]benzonitrile
CID 80927950
3-[(6-chloropyridazin-3-yl)amino]-4-methylbenzonitrile
CID 62105253
3-[(3-amino-6-chloro-2-pyridinyl)amino]-4-methylbenzonitrile
CID 115474055
4-N-(5-chloro-2-methylphenyl)-6-N-methylpyrimidine-2,4,6-triamine
CID 80755709
4-amino-3-(2,5-dimethylanilino)benzonitrile
CID 104711457
4-N-(5-bromo-4-fluoro-2-methylphenyl)-6-hydrazinylpyrimidine-2,4-diamine
CID 107594483
4-N-(5-iodo-2-methylphenyl)-6-N-methylpyrimidine-2,4,6-triamine
CID 114258171
N-(5-chloro-2-methylphenyl)-6-hydrazinyl-2-propan-2-ylpyrimidin-4-amine
CID 80968585

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-6-hydrazinylpyrimidin-4-yl)amino]-4-methylbenzonitrile?
The IUPAC name of 3-[(2-amino-6-hydrazinylpyrimidin-4-yl)amino]-4-methylbenzonitrile (CID 80908717) is 3-[(2-amino-6-hydrazinylpyrimidin-4-yl)amino]-4-methylbenzonitrile.
What is the SMILES notation for 3-[(2-amino-6-hydrazinylpyrimidin-4-yl)amino]-4-methylbenzonitrile?
The canonical SMILES for 3-[(2-amino-6-hydrazinylpyrimidin-4-yl)amino]-4-methylbenzonitrile is Cc1ccc(C#N)cc1Nc1cc(NN)nc(N)n1.
What is the InChIKey of 3-[(2-amino-6-hydrazinylpyrimidin-4-yl)amino]-4-methylbenzonitrile?
The InChIKey is AKMYEFAXBPPUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N7/c1-7-2-3-8(6-13)4-9(7)16-10-5-11(19-15)18-12(14)17-10/h2-5H,15H2,1H3,(H4,14,16,17,18,19).
What are the key properties of 3-[(2-amino-6-hydrazinylpyrimidin-4-yl)amino]-4-methylbenzonitrile?
3-[(2-amino-6-hydrazinylpyrimidin-4-yl)amino]-4-methylbenzonitrile has a molecular weight of 255.29 g/mol, XLogP of 1.27, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-6-hydrazinylpyrimidin-4-yl)amino]-4-methylbenzonitrile is sourced from PubChem (CID 80908717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).