4-(benzotriazol-1-yl)-5-bromo-N-methylpyrimidin-2-amine

C11H9BrN6 — CID 80853309

IUPAC4-(benzotriazol-1-yl)-5-bromo-N-methylpyrimidin-2-amine
SMILESCNc1ncc(Br)c(-n2nnc3ccccc32)n1
InChIInChI=1S/C11H9BrN6/c1-13-11-14-6-7(12)10(15-11)18-9-5-3-2-4-8(9)16-17-18/h2-6H,1H3,(H,13,14,15)
InChIKeyWFSTWRRQNNZTDT-UHFFFAOYSA-N
MW305.14 g/mol
LogP2.01
Rot. Bonds2

About 4-(benzotriazol-1-yl)-5-bromo-N-methylpyrimidin-2-amine

4-(benzotriazol-1-yl)-5-bromo-N-methylpyrimidin-2-amine (PubChem CID 80853309) has the molecular formula C11H9BrN6 and a molecular weight of 305.14 g/mol. Its IUPAC name is 4-(benzotriazol-1-yl)-5-bromo-N-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(benzotriazol-1-yl)-5-bromo-N-methylpyrimidin-2-amine
PubChem CID80853309
Molecular FormulaC11H9BrN6
Molecular Weight305.14 g/mol
Exact Mass304.01
IUPAC Name4-(benzotriazol-1-yl)-5-bromo-N-methylpyrimidin-2-amine
SMILESCNc1ncc(Br)c(-n2nnc3ccccc32)n1
InChIInChI=1S/C11H9BrN6/c1-13-11-14-6-7(12)10(15-11)18-9-5-3-2-4-8(9)16-17-18/h2-6H,1H3,(H,13,14,15)
InChIKeyWFSTWRRQNNZTDT-UHFFFAOYSA-N
XLogP2.01
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.14
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-yl)-5-bromo-N-methylpyrimidin-2-amine?
The IUPAC name of 4-(benzotriazol-1-yl)-5-bromo-N-methylpyrimidin-2-amine (CID 80853309) is 4-(benzotriazol-1-yl)-5-bromo-N-methylpyrimidin-2-amine.
What is the SMILES notation for 4-(benzotriazol-1-yl)-5-bromo-N-methylpyrimidin-2-amine?
The canonical SMILES for 4-(benzotriazol-1-yl)-5-bromo-N-methylpyrimidin-2-amine is CNc1ncc(Br)c(-n2nnc3ccccc32)n1.
What is the InChIKey of 4-(benzotriazol-1-yl)-5-bromo-N-methylpyrimidin-2-amine?
The InChIKey is WFSTWRRQNNZTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN6/c1-13-11-14-6-7(12)10(15-11)18-9-5-3-2-4-8(9)16-17-18/h2-6H,1H3,(H,13,14,15).
What are the key properties of 4-(benzotriazol-1-yl)-5-bromo-N-methylpyrimidin-2-amine?
4-(benzotriazol-1-yl)-5-bromo-N-methylpyrimidin-2-amine has a molecular weight of 305.14 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-yl)-5-bromo-N-methylpyrimidin-2-amine is sourced from PubChem (CID 80853309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).