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

C11H5BrClN5O2 — CID 107800093

IUPAC4-bromo-2-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzonitrile
SMILESN#Cc1ccc(Br)cc1Nc1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H5BrClN5O2/c12-7-2-1-6(4-14)8(3-7)17-11-9(18(19)20)10(13)15-5-16-11/h1-3,5H,(H,15,16,17)
InChIKeyPDIDKRYLJWHDKD-UHFFFAOYSA-N
MW354.55 g/mol
LogP3.42
Rot. Bonds3

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

4-bromo-2-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzonitrile (PubChem CID 107800093) has the molecular formula C11H5BrClN5O2 and a molecular weight of 354.55 g/mol. Its IUPAC name is 4-bromo-2-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzonitrile
PubChem CID107800093
Molecular FormulaC11H5BrClN5O2
Molecular Weight354.55 g/mol
Exact Mass352.93
IUPAC Name4-bromo-2-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzonitrile
SMILESN#Cc1ccc(Br)cc1Nc1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H5BrClN5O2/c12-7-2-1-6(4-14)8(3-7)17-11-9(18(19)20)10(13)15-5-16-11/h1-3,5H,(H,15,16,17)
InChIKeyPDIDKRYLJWHDKD-UHFFFAOYSA-N
XLogP3.42
TPSA104.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.55
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(5-bromo-2-chlorophenyl)-6-chloro-5-nitropyrimidin-4-amine
CID 62909641
5-bromo-2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile
CID 82698298
4-bromo-2-[(6-chloro-3-nitro-2-pyridinyl)amino]benzonitrile
CID 107800069
N-(2-bromophenyl)-6-chloro-5-nitropyrimidin-4-amine
CID 23477333
N-(2-bromo-5-iodophenyl)-6-chloro-5-nitropyrimidin-4-amine
CID 114261082
6-chloro-N-(5-chloro-2-fluorophenyl)-5-nitropyrimidin-4-amine
CID 62101185
N-(5-bromo-2,4-difluorophenyl)-6-chloro-5-nitropyrimidin-4-amine
CID 102854565
4-N-(5-bromo-2-fluorophenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80787644
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
6-N-(4-bromo-2-fluorophenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22531223
6-N-(4-bromophenyl)-4-N-(2-chlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22532027

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzonitrile?
The IUPAC name of 4-bromo-2-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzonitrile (CID 107800093) is 4-bromo-2-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzonitrile?
The canonical SMILES for 4-bromo-2-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzonitrile is N#Cc1ccc(Br)cc1Nc1ncnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 4-bromo-2-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzonitrile?
The InChIKey is PDIDKRYLJWHDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrClN5O2/c12-7-2-1-6(4-14)8(3-7)17-11-9(18(19)20)10(13)15-5-16-11/h1-3,5H,(H,15,16,17).
What are the key properties of 4-bromo-2-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzonitrile?
4-bromo-2-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzonitrile has a molecular weight of 354.55 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 107800093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).