5-bromo-2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile

C12H9BrN6O2 — CID 82698298

IUPAC5-bromo-2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile
SMILESCNc1ncnc(Nc2ccc(Br)cc2C#N)c1[N+](=O)[O-]
InChIInChI=1S/C12H9BrN6O2/c1-15-11-10(19(20)21)12(17-6-16-11)18-9-3-2-8(13)4-7(9)5-14/h2-4,6H,1H3,(H2,15,16,17,18)
InChIKeyQKJGZTVFYMHAKH-UHFFFAOYSA-N
MW349.15 g/mol
LogP2.80
Rot. Bonds4

About 5-bromo-2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile

5-bromo-2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile (PubChem CID 82698298) has the molecular formula C12H9BrN6O2 and a molecular weight of 349.15 g/mol. Its IUPAC name is 5-bromo-2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile
PubChem CID82698298
Molecular FormulaC12H9BrN6O2
Molecular Weight349.15 g/mol
Exact Mass348.00
IUPAC Name5-bromo-2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile
SMILESCNc1ncnc(Nc2ccc(Br)cc2C#N)c1[N+](=O)[O-]
InChIInChI=1S/C12H9BrN6O2/c1-15-11-10(19(20)21)12(17-6-16-11)18-9-3-2-8(13)4-7(9)5-14/h2-4,6H,1H3,(H2,15,16,17,18)
InChIKeyQKJGZTVFYMHAKH-UHFFFAOYSA-N
XLogP2.80
TPSA116.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.15
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-N-(5-bromo-2-fluorophenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80787644
5-bromo-2-[[5-methoxy-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 82713129
4-bromo-2-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzonitrile
CID 107800093
4-N-(2,4-dimethylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486905
4-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile
CID 80760375
4-N-(4-chloro-2-methylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23484992
2-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]-5-bromobenzonitrile
CID 82713314
2-[(6-amino-3-nitro-2-pyridinyl)amino]-5-bromobenzonitrile
CID 82713499
N-(5-bromo-2-methylphenyl)-6-hydrazinyl-5-nitropyrimidin-4-amine
CID 80898951
5-bromo-2-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]benzonitrile
CID 82703603
4-N-(4-bromo-3-methylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80759625
4-N-(2,3-dimethylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486904

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 5-bromo-2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile (CID 82698298) is 5-bromo-2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 5-bromo-2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile is CNc1ncnc(Nc2ccc(Br)cc2C#N)c1[N+](=O)[O-].
What is the InChIKey of 5-bromo-2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile?
The InChIKey is QKJGZTVFYMHAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN6O2/c1-15-11-10(19(20)21)12(17-6-16-11)18-9-3-2-8(13)4-7(9)5-14/h2-4,6H,1H3,(H2,15,16,17,18).
What are the key properties of 5-bromo-2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile?
5-bromo-2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile has a molecular weight of 349.15 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 82698298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).