2-[benzyl-(5-bromo-2-hydrazinylpyrimidin-4-yl)amino]ethanol

C13H16BrN5O — CID 80908270

IUPAC2-[benzyl-(5-bromo-2-hydrazinylpyrimidin-4-yl)amino]ethanol
SMILESNNc1ncc(Br)c(N(CCO)Cc2ccccc2)n1
InChIInChI=1S/C13H16BrN5O/c14-11-8-16-13(18-15)17-12(11)19(6-7-20)9-10-4-2-1-3-5-10/h1-5,8,20H,6-7,9,15H2,(H,16,17,18)
InChIKeyDZBILRWAORSQJX-UHFFFAOYSA-N
MW338.21 g/mol
LogP1.52
Rot. Bonds6

About 2-[benzyl-(5-bromo-2-hydrazinylpyrimidin-4-yl)amino]ethanol

2-[benzyl-(5-bromo-2-hydrazinylpyrimidin-4-yl)amino]ethanol (PubChem CID 80908270) has the molecular formula C13H16BrN5O and a molecular weight of 338.21 g/mol. Its IUPAC name is 2-[benzyl-(5-bromo-2-hydrazinylpyrimidin-4-yl)amino]ethanol.

Molecular Properties

Compound Name2-[benzyl-(5-bromo-2-hydrazinylpyrimidin-4-yl)amino]ethanol
PubChem CID80908270
Molecular FormulaC13H16BrN5O
Molecular Weight338.21 g/mol
Exact Mass337.05
IUPAC Name2-[benzyl-(5-bromo-2-hydrazinylpyrimidin-4-yl)amino]ethanol
SMILESNNc1ncc(Br)c(N(CCO)Cc2ccccc2)n1
InChIInChI=1S/C13H16BrN5O/c14-11-8-16-13(18-15)17-12(11)19(6-7-20)9-10-4-2-1-3-5-10/h1-5,8,20H,6-7,9,15H2,(H,16,17,18)
InChIKeyDZBILRWAORSQJX-UHFFFAOYSA-N
XLogP1.52
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(5-bromo-2-hydrazinylpyrimidin-4-yl)-(2-hydroxyethyl)amino]ethanol
CID 80898903
2-[benzyl-[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]ethanol
CID 80798327
2-[benzyl-(6-hydrazinyl-5-methylpyrimidin-4-yl)amino]ethanol
CID 80908418
5-bromo-2-hydrazinyl-N,N-bis(3-methylbutyl)pyrimidin-4-amine
CID 107871847
2-[benzyl-(4-hydrazinyl-6-methoxy-1,3,5-triazin-2-yl)amino]ethanol
CID 80902590
5-bromo-N-[(4-fluorophenyl)methyl]-2-hydrazinyl-N-methylpyrimidin-4-amine
CID 80898833
2-[(2-hydrazinylquinazolin-4-yl)-(2-hydroxyethyl)amino]ethanol
CID 80898602
5-bromo-2-hydrazinyl-N-methyl-N-propylpyrimidin-4-amine
CID 80895372
2-[(2-amino-5-bromopyrimidin-4-yl)-ethylamino]ethanol
CID 80790255
2-[ethyl-(5-fluoro-2-hydrazinylpyrimidin-4-yl)amino]ethanol
CID 80898789
2-[(2-hydrazinyl-5-methylpyrimidin-4-yl)-propylamino]ethanol
CID 80896004
2-(5-bromo-2-hydrazinylpyrimidin-4-yl)sulfanylethanol
CID 80921412

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(5-bromo-2-hydrazinylpyrimidin-4-yl)amino]ethanol?
The IUPAC name of 2-[benzyl-(5-bromo-2-hydrazinylpyrimidin-4-yl)amino]ethanol (CID 80908270) is 2-[benzyl-(5-bromo-2-hydrazinylpyrimidin-4-yl)amino]ethanol.
What is the SMILES notation for 2-[benzyl-(5-bromo-2-hydrazinylpyrimidin-4-yl)amino]ethanol?
The canonical SMILES for 2-[benzyl-(5-bromo-2-hydrazinylpyrimidin-4-yl)amino]ethanol is NNc1ncc(Br)c(N(CCO)Cc2ccccc2)n1.
What is the InChIKey of 2-[benzyl-(5-bromo-2-hydrazinylpyrimidin-4-yl)amino]ethanol?
The InChIKey is DZBILRWAORSQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN5O/c14-11-8-16-13(18-15)17-12(11)19(6-7-20)9-10-4-2-1-3-5-10/h1-5,8,20H,6-7,9,15H2,(H,16,17,18).
What are the key properties of 2-[benzyl-(5-bromo-2-hydrazinylpyrimidin-4-yl)amino]ethanol?
2-[benzyl-(5-bromo-2-hydrazinylpyrimidin-4-yl)amino]ethanol has a molecular weight of 338.21 g/mol, XLogP of 1.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(5-bromo-2-hydrazinylpyrimidin-4-yl)amino]ethanol is sourced from PubChem (CID 80908270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).