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

C12H11BrN6S — CID 107795536

IUPAC3-bromo-4-[(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)amino]benzonitrile
SMILESCSc1nc(NN)cc(Nc2ccc(C#N)cc2Br)n1
InChIInChI=1S/C12H11BrN6S/c1-20-12-17-10(5-11(18-12)19-15)16-9-3-2-7(6-14)4-8(9)13/h2-5H,15H2,1H3,(H2,16,17,18,19)
InChIKeyQJHRPZIWNNDUSZ-UHFFFAOYSA-N
MW351.23 g/mol
LogP2.86
Rot. Bonds4

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

3-bromo-4-[(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)amino]benzonitrile (PubChem CID 107795536) has the molecular formula C12H11BrN6S and a molecular weight of 351.23 g/mol. Its IUPAC name is 3-bromo-4-[(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)amino]benzonitrile
PubChem CID107795536
Molecular FormulaC12H11BrN6S
Molecular Weight351.23 g/mol
Exact Mass349.99
IUPAC Name3-bromo-4-[(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)amino]benzonitrile
SMILESCSc1nc(NN)cc(Nc2ccc(C#N)cc2Br)n1
InChIInChI=1S/C12H11BrN6S/c1-20-12-17-10(5-11(18-12)19-15)16-9-3-2-7(6-14)4-8(9)13/h2-5H,15H2,1H3,(H2,16,17,18,19)
InChIKeyQJHRPZIWNNDUSZ-UHFFFAOYSA-N
XLogP2.86
TPSA99.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 52.86
H-Bond Donors ≤ 53
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-bromo-4-[[2-methyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 107795220
4-[(6-amino-2-pyridinyl)amino]-3-bromobenzonitrile
CID 114002267
3-bromo-4-[[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]amino]benzonitrile
CID 107795247
2-[(6-amino-2-methylsulfanylpyrimidin-4-yl)amino]-5-bromobenzonitrile
CID 82713041
N-(2-bromo-4-cyanophenyl)-2-hydrazinyl-6-methylpyridine-4-carboxamide
CID 107793985
3-[(2-amino-6-hydrazinylpyrimidin-4-yl)amino]-4-methylbenzonitrile
CID 80908717
N-(5-bromo-4-fluoro-2-methylphenyl)-6-hydrazinyl-2-methylsulfanylpyrimidin-4-amine
CID 107594496
4-N-(2-bromo-4-methylphenyl)-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine
CID 80768997
N-(5-chloro-2-fluorophenyl)-6-hydrazinyl-2-methylsulfanylpyrimidin-4-amine
CID 80906036
3-bromo-4-[(3,5-dichloro-6-hydrazinyl-2-pyridinyl)amino]benzonitrile
CID 107795514
N-(2-fluoro-5-methylphenyl)-6-hydrazinyl-2-methylsulfanylpyrimidin-4-amine
CID 80920038
3-bromo-4-[(5-fluoro-2-hydrazinylpyrimidin-4-yl)amino]benzonitrile
CID 114002302

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)amino]benzonitrile?
The IUPAC name of 3-bromo-4-[(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)amino]benzonitrile (CID 107795536) is 3-bromo-4-[(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)amino]benzonitrile?
The canonical SMILES for 3-bromo-4-[(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)amino]benzonitrile is CSc1nc(NN)cc(Nc2ccc(C#N)cc2Br)n1.
What is the InChIKey of 3-bromo-4-[(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)amino]benzonitrile?
The InChIKey is QJHRPZIWNNDUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN6S/c1-20-12-17-10(5-11(18-12)19-15)16-9-3-2-7(6-14)4-8(9)13/h2-5H,15H2,1H3,(H2,16,17,18,19).
What are the key properties of 3-bromo-4-[(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)amino]benzonitrile?
3-bromo-4-[(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)amino]benzonitrile has a molecular weight of 351.23 g/mol, XLogP of 2.86, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 107795536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).