4-bromo-5-[(5-hydroxy-4-methylpentyl)amino]-2-methylpyridazin-3-one

C11H18BrN3O2 — CID 113340114

IUPAC4-bromo-5-[(5-hydroxy-4-methylpentyl)amino]-2-methylpyridazin-3-one
SMILESCC(CO)CCCNc1cnn(C)c(=O)c1Br
InChIInChI=1S/C11H18BrN3O2/c1-8(7-16)4-3-5-13-9-6-14-15(2)11(17)10(9)12/h6,8,13,16H,3-5,7H2,1-2H3
InChIKeySVBFNCGTCOSWQT-UHFFFAOYSA-N
MW304.19 g/mol
LogP1.36
Rot. Bonds6

About 4-bromo-5-[(5-hydroxy-4-methylpentyl)amino]-2-methylpyridazin-3-one

4-bromo-5-[(5-hydroxy-4-methylpentyl)amino]-2-methylpyridazin-3-one (PubChem CID 113340114) has the molecular formula C11H18BrN3O2 and a molecular weight of 304.19 g/mol. Its IUPAC name is 4-bromo-5-[(5-hydroxy-4-methylpentyl)amino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(5-hydroxy-4-methylpentyl)amino]-2-methylpyridazin-3-one
PubChem CID113340114
Molecular FormulaC11H18BrN3O2
Molecular Weight304.19 g/mol
Exact Mass303.06
IUPAC Name4-bromo-5-[(5-hydroxy-4-methylpentyl)amino]-2-methylpyridazin-3-one
SMILESCC(CO)CCCNc1cnn(C)c(=O)c1Br
InChIInChI=1S/C11H18BrN3O2/c1-8(7-16)4-3-5-13-9-6-14-15(2)11(17)10(9)12/h6,8,13,16H,3-5,7H2,1-2H3
InChIKeySVBFNCGTCOSWQT-UHFFFAOYSA-N
XLogP1.36
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.19
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-methyl-5-[[2-methyl-3-(methylamino)propyl]amino]pyridazin-3-one
CID 114446718
4-bromo-5-(but-3-ynylamino)-2-methylpyridazin-3-one
CID 115625317
4-bromo-5-(4-methylpentylamino)-2-(2-methylpropyl)pyridazin-3-one
CID 114434648
4-bromo-5-(4-hydroxypentylamino)-2-(2-methylpropyl)pyridazin-3-one
CID 106136743
4-bromo-5-(2-ethoxyethylamino)-2-methylpyridazin-3-one
CID 115624079
4-bromo-5-[3-(4-methoxyphenoxy)propylamino]-2-methylpyridazin-3-one
CID 133303798
4-bromo-2-methyl-5-[3-(1H-1,2,4-triazol-5-yl)propylamino]pyridazin-3-one
CID 113239915
4-bromo-5-[3-(4-methoxyphenyl)butylamino]-2-methylpyridazin-3-one
CID 133353632
5-[2-(azepan-1-yl)ethylamino]-4-bromo-2-methylpyridazin-3-one
CID 115624040
4-bromo-2-methyl-5-(2-methylsulfinylpropylamino)pyridazin-3-one
CID 115764304
4-bromo-5-(hexan-2-ylamino)-2-methylpyridazin-3-one
CID 114436919
4-bromo-2-methyl-5-[4-(N-methylanilino)butylamino]pyridazin-3-one
CID 133303735

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(5-hydroxy-4-methylpentyl)amino]-2-methylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(5-hydroxy-4-methylpentyl)amino]-2-methylpyridazin-3-one (CID 113340114) is 4-bromo-5-[(5-hydroxy-4-methylpentyl)amino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(5-hydroxy-4-methylpentyl)amino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(5-hydroxy-4-methylpentyl)amino]-2-methylpyridazin-3-one is CC(CO)CCCNc1cnn(C)c(=O)c1Br.
What is the InChIKey of 4-bromo-5-[(5-hydroxy-4-methylpentyl)amino]-2-methylpyridazin-3-one?
The InChIKey is SVBFNCGTCOSWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O2/c1-8(7-16)4-3-5-13-9-6-14-15(2)11(17)10(9)12/h6,8,13,16H,3-5,7H2,1-2H3.
What are the key properties of 4-bromo-5-[(5-hydroxy-4-methylpentyl)amino]-2-methylpyridazin-3-one?
4-bromo-5-[(5-hydroxy-4-methylpentyl)amino]-2-methylpyridazin-3-one has a molecular weight of 304.19 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(5-hydroxy-4-methylpentyl)amino]-2-methylpyridazin-3-one is sourced from PubChem (CID 113340114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).