4-bromo-5-[2-(cycloheptylamino)ethylamino]-2-methylpyridazin-3-one

C14H23BrN4O — CID 114446788

IUPAC4-bromo-5-[2-(cycloheptylamino)ethylamino]-2-methylpyridazin-3-one
SMILESCn1ncc(NCCNC2CCCCCC2)c(Br)c1=O
InChIInChI=1S/C14H23BrN4O/c1-19-14(20)13(15)12(10-18-19)17-9-8-16-11-6-4-2-3-5-7-11/h10-11,16-17H,2-9H2,1H3
InChIKeyYUWDTMBMABJMCQ-UHFFFAOYSA-N
MW343.27 g/mol
LogP2.27
Rot. Bonds5

About 4-bromo-5-[2-(cycloheptylamino)ethylamino]-2-methylpyridazin-3-one

4-bromo-5-[2-(cycloheptylamino)ethylamino]-2-methylpyridazin-3-one (PubChem CID 114446788) has the molecular formula C14H23BrN4O and a molecular weight of 343.27 g/mol. Its IUPAC name is 4-bromo-5-[2-(cycloheptylamino)ethylamino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[2-(cycloheptylamino)ethylamino]-2-methylpyridazin-3-one
PubChem CID114446788
Molecular FormulaC14H23BrN4O
Molecular Weight343.27 g/mol
Exact Mass342.11
IUPAC Name4-bromo-5-[2-(cycloheptylamino)ethylamino]-2-methylpyridazin-3-one
SMILESCn1ncc(NCCNC2CCCCCC2)c(Br)c1=O
InChIInChI=1S/C14H23BrN4O/c1-19-14(20)13(15)12(10-18-19)17-9-8-16-11-6-4-2-3-5-7-11/h10-11,16-17H,2-9H2,1H3
InChIKeyYUWDTMBMABJMCQ-UHFFFAOYSA-N
XLogP2.27
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 52.27
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

5-[2-(azepan-1-yl)ethylamino]-4-bromo-2-methylpyridazin-3-one
CID 115624040
4-bromo-2-methyl-5-[(2-methylcyclopentyl)methylamino]pyridazin-3-one
CID 107419227
4-bromo-5-(but-3-ynylamino)-2-methylpyridazin-3-one
CID 115625317
5-[(2-amino-2-cyclopropylethyl)amino]-4-bromo-2-methylpyridazin-3-one
CID 114446694
4-bromo-5-(2-ethoxyethylamino)-2-methylpyridazin-3-one
CID 115624079
4-bromo-2-methyl-5-(2-pyrrolidin-1-ylpropylamino)pyridazin-3-one
CID 113235058
4-bromo-2-methyl-5-[(1-methylcyclobutyl)methylamino]pyridazin-3-one
CID 103736991
4-bromo-5-[3-(cyclopropylamino)propylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114443989
4-bromo-5-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-methylpyridazin-3-one
CID 115682958
4-bromo-5-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-2-methylpyridazin-3-one
CID 133399635
4-bromo-5-[(4-hydroxycyclohexyl)amino]-2-methylpyridazin-3-one
CID 103844308
4-bromo-2-methyl-5-[(1-methylpyrazol-4-yl)methylamino]pyridazin-3-one
CID 115624125

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[2-(cycloheptylamino)ethylamino]-2-methylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[2-(cycloheptylamino)ethylamino]-2-methylpyridazin-3-one (CID 114446788) is 4-bromo-5-[2-(cycloheptylamino)ethylamino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[2-(cycloheptylamino)ethylamino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[2-(cycloheptylamino)ethylamino]-2-methylpyridazin-3-one is Cn1ncc(NCCNC2CCCCCC2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[2-(cycloheptylamino)ethylamino]-2-methylpyridazin-3-one?
The InChIKey is YUWDTMBMABJMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN4O/c1-19-14(20)13(15)12(10-18-19)17-9-8-16-11-6-4-2-3-5-7-11/h10-11,16-17H,2-9H2,1H3.
What are the key properties of 4-bromo-5-[2-(cycloheptylamino)ethylamino]-2-methylpyridazin-3-one?
4-bromo-5-[2-(cycloheptylamino)ethylamino]-2-methylpyridazin-3-one has a molecular weight of 343.27 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[2-(cycloheptylamino)ethylamino]-2-methylpyridazin-3-one is sourced from PubChem (CID 114446788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).