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

C12H11BrN6 — CID 112736248

IUPAC2-bromo-4-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]benzonitrile
SMILESCc1nc(NN)cc(Nc2ccc(C#N)c(Br)c2)n1
InChIInChI=1S/C12H11BrN6/c1-7-16-11(5-12(17-7)19-15)18-9-3-2-8(6-14)10(13)4-9/h2-5H,15H2,1H3,(H2,16,17,18,19)
InChIKeyCOBKJACKNZFRIB-UHFFFAOYSA-N
MW319.17 g/mol
LogP2.45
Rot. Bonds3

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

2-bromo-4-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]benzonitrile (PubChem CID 112736248) has the molecular formula C12H11BrN6 and a molecular weight of 319.17 g/mol. Its IUPAC name is 2-bromo-4-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-bromo-4-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]benzonitrile
PubChem CID112736248
Molecular FormulaC12H11BrN6
Molecular Weight319.17 g/mol
Exact Mass318.02
IUPAC Name2-bromo-4-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]benzonitrile
SMILESCc1nc(NN)cc(Nc2ccc(C#N)c(Br)c2)n1
InChIInChI=1S/C12H11BrN6/c1-7-16-11(5-12(17-7)19-15)18-9-3-2-8(6-14)10(13)4-9/h2-5H,15H2,1H3,(H2,16,17,18,19)
InChIKeyCOBKJACKNZFRIB-UHFFFAOYSA-N
XLogP2.45
TPSA99.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.17
LogP ≤ 52.45
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

N-(3-bromo-4-fluorophenyl)-6-hydrazinyl-2-methylpyrimidin-4-amine
CID 104782098
3-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]benzonitrile
CID 80927950
4-[(4-amino-5-methyl-2-pyridinyl)amino]-2-bromobenzonitrile
CID 112736027
4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]benzene-1,2-dicarbonitrile
CID 107794960
5-[(2-amino-6-hydrazinylpyrimidin-4-yl)amino]-2-fluorobenzonitrile
CID 80908581
N-(2,3-dihydro-1H-inden-5-yl)-6-hydrazinyl-2-methylpyrimidin-4-amine
CID 80927045
4-N-(3-bromo-4-methylphenyl)-6-N,2-dimethylpyrimidine-4,6-diamine
CID 80829480
N-(4-chloro-3-fluorophenyl)-6-hydrazinyl-2-methylpyrimidin-4-amine
CID 80897072
N-(3-bromo-4-iodophenyl)-2-ethyl-6-hydrazinylpyrimidin-4-amine
CID 114262880
6-hydrazinyl-2-methyl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 80919814
4-[(6-hydrazinyl-2,5-dimethylpyrimidin-4-yl)amino]benzene-1,2-dicarbonitrile
CID 107795475
2-bromo-4-[(2-methylquinolin-8-yl)amino]benzonitrile
CID 107276311

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]benzonitrile?
The IUPAC name of 2-bromo-4-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]benzonitrile (CID 112736248) is 2-bromo-4-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 2-bromo-4-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]benzonitrile?
The canonical SMILES for 2-bromo-4-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]benzonitrile is Cc1nc(NN)cc(Nc2ccc(C#N)c(Br)c2)n1.
What is the InChIKey of 2-bromo-4-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]benzonitrile?
The InChIKey is COBKJACKNZFRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN6/c1-7-16-11(5-12(17-7)19-15)18-9-3-2-8(6-14)10(13)4-9/h2-5H,15H2,1H3,(H2,16,17,18,19).
What are the key properties of 2-bromo-4-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]benzonitrile?
2-bromo-4-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]benzonitrile has a molecular weight of 319.17 g/mol, XLogP of 2.45, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 112736248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).