5-[3-aminopropyl(benzyl)amino]-4-bromo-2-methylpyridazin-3-one

C15H19BrN4O — CID 107368438

IUPAC5-[3-aminopropyl(benzyl)amino]-4-bromo-2-methylpyridazin-3-one
SMILESCn1ncc(N(CCCN)Cc2ccccc2)c(Br)c1=O
InChIInChI=1S/C15H19BrN4O/c1-19-15(21)14(16)13(10-18-19)20(9-5-8-17)11-12-6-3-2-4-7-12/h2-4,6-7,10H,5,8-9,11,17H2,1H3
InChIKeyPXOFKXNCCTWKOI-UHFFFAOYSA-N
MW351.25 g/mol
LogP1.90
Rot. Bonds6

About 5-[3-aminopropyl(benzyl)amino]-4-bromo-2-methylpyridazin-3-one

5-[3-aminopropyl(benzyl)amino]-4-bromo-2-methylpyridazin-3-one (PubChem CID 107368438) has the molecular formula C15H19BrN4O and a molecular weight of 351.25 g/mol. Its IUPAC name is 5-[3-aminopropyl(benzyl)amino]-4-bromo-2-methylpyridazin-3-one.

Molecular Properties

Compound Name5-[3-aminopropyl(benzyl)amino]-4-bromo-2-methylpyridazin-3-one
PubChem CID107368438
Molecular FormulaC15H19BrN4O
Molecular Weight351.25 g/mol
Exact Mass350.07
IUPAC Name5-[3-aminopropyl(benzyl)amino]-4-bromo-2-methylpyridazin-3-one
SMILESCn1ncc(N(CCCN)Cc2ccccc2)c(Br)c1=O
InChIInChI=1S/C15H19BrN4O/c1-19-15(21)14(16)13(10-18-19)20(9-5-8-17)11-12-6-3-2-4-7-12/h2-4,6-7,10H,5,8-9,11,17H2,1H3
InChIKeyPXOFKXNCCTWKOI-UHFFFAOYSA-N
XLogP1.90
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.25
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-aminoethyl(benzyl)amino]-4-bromo-2-methylpyridazin-3-one
CID 106511811
CID 72701773
CID 72701773
4-[3-aminopropyl(benzyl)amino]-5-chloro-1H-pyridazin-6-one
CID 107368526
N'-benzyl-N'-(2-chlorophenyl)propane-1,3-diamine
CID 28770789
5-benzylsulfanyl-4-bromo-2-methylpyridazin-3-one
CID 13474273
N'-benzyl-N'-(5-methoxypyrimidin-2-yl)propane-1,3-diamine
CID 107368222
N'-benzyl-N'-[(4-bromo-1-methylpyrazol-5-yl)methyl]ethane-1,2-diamine;hydrochloride
CID 120844337
5-[3-aminopropyl(methyl)amino]-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114447043
4-bromo-2-methyl-5-[4-(N-methylanilino)butylamino]pyridazin-3-one
CID 133303735
N'-benzyl-N'-(5-fluoropyrimidin-2-yl)propane-1,3-diamine
CID 107368571
4-bromo-5-[2-(4-fluorophenyl)ethyl-methylamino]-2-methylpyridazin-3-one
CID 133303767
4-bromo-5-[3-(4-chlorophenoxy)propyl-methylamino]-2-methylpyridazin-3-one
CID 133303685

Frequently Asked Questions

What is the IUPAC name of 5-[3-aminopropyl(benzyl)amino]-4-bromo-2-methylpyridazin-3-one?
The IUPAC name of 5-[3-aminopropyl(benzyl)amino]-4-bromo-2-methylpyridazin-3-one (CID 107368438) is 5-[3-aminopropyl(benzyl)amino]-4-bromo-2-methylpyridazin-3-one.
What is the SMILES notation for 5-[3-aminopropyl(benzyl)amino]-4-bromo-2-methylpyridazin-3-one?
The canonical SMILES for 5-[3-aminopropyl(benzyl)amino]-4-bromo-2-methylpyridazin-3-one is Cn1ncc(N(CCCN)Cc2ccccc2)c(Br)c1=O.
What is the InChIKey of 5-[3-aminopropyl(benzyl)amino]-4-bromo-2-methylpyridazin-3-one?
The InChIKey is PXOFKXNCCTWKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4O/c1-19-15(21)14(16)13(10-18-19)20(9-5-8-17)11-12-6-3-2-4-7-12/h2-4,6-7,10H,5,8-9,11,17H2,1H3.
What are the key properties of 5-[3-aminopropyl(benzyl)amino]-4-bromo-2-methylpyridazin-3-one?
5-[3-aminopropyl(benzyl)amino]-4-bromo-2-methylpyridazin-3-one has a molecular weight of 351.25 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-aminopropyl(benzyl)amino]-4-bromo-2-methylpyridazin-3-one is sourced from PubChem (CID 107368438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).