6-(benzotriazol-1-yl)-N-(4-bromo-2-fluorophenyl)-5-nitropyrimidin-4-amine

C16H9BrFN7O2 — CID 22537752

IUPAC6-(benzotriazol-1-yl)-N-(4-bromo-2-fluorophenyl)-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2ccc(Br)cc2F)ncnc1-n1nnc2ccccc21
InChIInChI=1S/C16H9BrFN7O2/c17-9-5-6-11(10(18)7-9)21-15-14(25(26)27)16(20-8-19-15)24-13-4-2-1-3-12(13)22-23-24/h1-8H,(H,19,20,21)
InChIKeyGMUINWZFTNIDPD-UHFFFAOYSA-N
MW430.20 g/mol
LogP3.76
Rot. Bonds4

About 6-(benzotriazol-1-yl)-N-(4-bromo-2-fluorophenyl)-5-nitropyrimidin-4-amine

6-(benzotriazol-1-yl)-N-(4-bromo-2-fluorophenyl)-5-nitropyrimidin-4-amine (PubChem CID 22537752) has the molecular formula C16H9BrFN7O2 and a molecular weight of 430.20 g/mol. Its IUPAC name is 6-(benzotriazol-1-yl)-N-(4-bromo-2-fluorophenyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(benzotriazol-1-yl)-N-(4-bromo-2-fluorophenyl)-5-nitropyrimidin-4-amine
PubChem CID22537752
Molecular FormulaC16H9BrFN7O2
Molecular Weight430.20 g/mol
Exact Mass429.00
IUPAC Name6-(benzotriazol-1-yl)-N-(4-bromo-2-fluorophenyl)-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2ccc(Br)cc2F)ncnc1-n1nnc2ccccc21
InChIInChI=1S/C16H9BrFN7O2/c17-9-5-6-11(10(18)7-9)21-15-14(25(26)27)16(20-8-19-15)24-13-4-2-1-3-12(13)22-23-24/h1-8H,(H,19,20,21)
InChIKeyGMUINWZFTNIDPD-UHFFFAOYSA-N
XLogP3.76
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.20
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(benzotriazol-1-yl)-N-(2-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532015
6-(benzotriazol-1-yl)-N-tert-butyl-5-nitropyrimidin-4-amine
CID 23478853
N-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]quinolin-8-amine
CID 22527352
4-N-(4-bromo-2-fluorophenyl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23484283
N-(4-bromo-2-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 22537717
N-(4-bromo-2-fluorophenyl)-6-(2,2-diphenylhydrazinyl)-5-nitropyrimidin-4-amine
CID 22530710
N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 22537094
6-N-(4-bromo-2-fluorophenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine
CID 23487808
N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 22537159
N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
CID 22535161
N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
CID 22536703
N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide
CID 22536893

Frequently Asked Questions

What is the IUPAC name of 6-(benzotriazol-1-yl)-N-(4-bromo-2-fluorophenyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(benzotriazol-1-yl)-N-(4-bromo-2-fluorophenyl)-5-nitropyrimidin-4-amine (CID 22537752) is 6-(benzotriazol-1-yl)-N-(4-bromo-2-fluorophenyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(benzotriazol-1-yl)-N-(4-bromo-2-fluorophenyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(benzotriazol-1-yl)-N-(4-bromo-2-fluorophenyl)-5-nitropyrimidin-4-amine is O=[N+]([O-])c1c(Nc2ccc(Br)cc2F)ncnc1-n1nnc2ccccc21.
What is the InChIKey of 6-(benzotriazol-1-yl)-N-(4-bromo-2-fluorophenyl)-5-nitropyrimidin-4-amine?
The InChIKey is GMUINWZFTNIDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrFN7O2/c17-9-5-6-11(10(18)7-9)21-15-14(25(26)27)16(20-8-19-15)24-13-4-2-1-3-12(13)22-23-24/h1-8H,(H,19,20,21).
What are the key properties of 6-(benzotriazol-1-yl)-N-(4-bromo-2-fluorophenyl)-5-nitropyrimidin-4-amine?
6-(benzotriazol-1-yl)-N-(4-bromo-2-fluorophenyl)-5-nitropyrimidin-4-amine has a molecular weight of 430.20 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzotriazol-1-yl)-N-(4-bromo-2-fluorophenyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22537752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).