4-N-(5-bromo-2-fluorophenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine

C11H9BrFN5O2 — CID 80787644

IUPAC4-N-(5-bromo-2-fluorophenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCNc1ncnc(Nc2cc(Br)ccc2F)c1[N+](=O)[O-]
InChIInChI=1S/C11H9BrFN5O2/c1-14-10-9(18(19)20)11(16-5-15-10)17-8-4-6(12)2-3-7(8)13/h2-5H,1H3,(H2,14,15,16,17)
InChIKeyNBNISPXWDJJUEK-UHFFFAOYSA-N
MW342.13 g/mol
LogP3.07
Rot. Bonds4

About 4-N-(5-bromo-2-fluorophenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine

4-N-(5-bromo-2-fluorophenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine (PubChem CID 80787644) has the molecular formula C11H9BrFN5O2 and a molecular weight of 342.13 g/mol. Its IUPAC name is 4-N-(5-bromo-2-fluorophenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(5-bromo-2-fluorophenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
PubChem CID80787644
Molecular FormulaC11H9BrFN5O2
Molecular Weight342.13 g/mol
Exact Mass340.99
IUPAC Name4-N-(5-bromo-2-fluorophenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCNc1ncnc(Nc2cc(Br)ccc2F)c1[N+](=O)[O-]
InChIInChI=1S/C11H9BrFN5O2/c1-14-10-9(18(19)20)11(16-5-15-10)17-8-4-6(12)2-3-7(8)13/h2-5H,1H3,(H2,14,15,16,17)
InChIKeyNBNISPXWDJJUEK-UHFFFAOYSA-N
XLogP3.07
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.13
LogP ≤ 53.07
H-Bond Donors ≤ 52
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

6-N-(4-bromophenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22533129
5-bromo-2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile
CID 82698298
6-(5-bromo-2-fluorophenyl)-N-methyl-5-nitropyrimidin-4-amine
CID 79742438
4-N-(2,5-difluorophenyl)-6-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479539
4-N-(4-chloro-2-methylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23484992
N-(5-bromo-2-methylphenyl)-6-hydrazinyl-5-nitropyrimidin-4-amine
CID 80898951
6-N-(4-bromo-2-fluorophenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22531223
4-N-(2,4-dimethylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486905
6-chloro-N-(5-chloro-2-fluorophenyl)-5-nitropyrimidin-4-amine
CID 62101185
4-N-(4-bromo-2-fluorophenyl)-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23486605
6-N-(4-bromophenyl)-4-N-(2,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22533130
4-N-(4-chloro-3-fluorophenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80804001

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-bromo-2-fluorophenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(5-bromo-2-fluorophenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine (CID 80787644) is 4-N-(5-bromo-2-fluorophenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(5-bromo-2-fluorophenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(5-bromo-2-fluorophenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine is CNc1ncnc(Nc2cc(Br)ccc2F)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(5-bromo-2-fluorophenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is NBNISPXWDJJUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFN5O2/c1-14-10-9(18(19)20)11(16-5-15-10)17-8-4-6(12)2-3-7(8)13/h2-5H,1H3,(H2,14,15,16,17).
What are the key properties of 4-N-(5-bromo-2-fluorophenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine?
4-N-(5-bromo-2-fluorophenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 342.13 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-bromo-2-fluorophenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 80787644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).