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

C15H9BrN8O2 — CID 22531401

IUPAC6-(benzotriazol-1-yl)-N-(5-bromo-2-pyridinyl)-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2ccc(Br)cn2)ncnc1-n1nnc2ccccc21
InChIInChI=1S/C15H9BrN8O2/c16-9-5-6-12(17-7-9)20-14-13(24(25)26)15(19-8-18-14)23-11-4-2-1-3-10(11)21-22-23/h1-8H,(H,17,18,19,20)
InChIKeyMLDJVLFOWHMBJK-UHFFFAOYSA-N
MW413.20 g/mol
LogP3.02
Rot. Bonds4

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

6-(benzotriazol-1-yl)-N-(5-bromo-2-pyridinyl)-5-nitropyrimidin-4-amine (PubChem CID 22531401) has the molecular formula C15H9BrN8O2 and a molecular weight of 413.20 g/mol. Its IUPAC name is 6-(benzotriazol-1-yl)-N-(5-bromo-2-pyridinyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(benzotriazol-1-yl)-N-(5-bromo-2-pyridinyl)-5-nitropyrimidin-4-amine
PubChem CID22531401
Molecular FormulaC15H9BrN8O2
Molecular Weight413.20 g/mol
Exact Mass412.00
IUPAC Name6-(benzotriazol-1-yl)-N-(5-bromo-2-pyridinyl)-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2ccc(Br)cn2)ncnc1-n1nnc2ccccc21
InChIInChI=1S/C15H9BrN8O2/c16-9-5-6-12(17-7-9)20-14-13(24(25)26)15(19-8-18-14)23-11-4-2-1-3-10(11)21-22-23/h1-8H,(H,17,18,19,20)
InChIKeyMLDJVLFOWHMBJK-UHFFFAOYSA-N
XLogP3.02
TPSA124.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.20
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 6-(benzotriazol-1-yl)-N-(5-bromo-2-pyridinyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(benzotriazol-1-yl)-N-(5-bromo-2-pyridinyl)-5-nitropyrimidin-4-amine (CID 22531401) is 6-(benzotriazol-1-yl)-N-(5-bromo-2-pyridinyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(benzotriazol-1-yl)-N-(5-bromo-2-pyridinyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(benzotriazol-1-yl)-N-(5-bromo-2-pyridinyl)-5-nitropyrimidin-4-amine is O=[N+]([O-])c1c(Nc2ccc(Br)cn2)ncnc1-n1nnc2ccccc21.
What is the InChIKey of 6-(benzotriazol-1-yl)-N-(5-bromo-2-pyridinyl)-5-nitropyrimidin-4-amine?
The InChIKey is MLDJVLFOWHMBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrN8O2/c16-9-5-6-12(17-7-9)20-14-13(24(25)26)15(19-8-18-14)23-11-4-2-1-3-10(11)21-22-23/h1-8H,(H,17,18,19,20).
What are the key properties of 6-(benzotriazol-1-yl)-N-(5-bromo-2-pyridinyl)-5-nitropyrimidin-4-amine?
6-(benzotriazol-1-yl)-N-(5-bromo-2-pyridinyl)-5-nitropyrimidin-4-amine has a molecular weight of 413.20 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzotriazol-1-yl)-N-(5-bromo-2-pyridinyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22531401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).