5-(4-aminoanilino)-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one

C14H18BrN5O — CID 114444754

IUPAC5-(4-aminoanilino)-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one
SMILESCN(C)CCn1ncc(Nc2ccc(N)cc2)c(Br)c1=O
InChIInChI=1S/C14H18BrN5O/c1-19(2)7-8-20-14(21)13(15)12(9-17-20)18-11-5-3-10(16)4-6-11/h3-6,9,18H,7-8,16H2,1-2H3
InChIKeyQZGDAVIPLJKQQB-UHFFFAOYSA-N
MW352.24 g/mol
LogP1.89
Rot. Bonds5

About 5-(4-aminoanilino)-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one

5-(4-aminoanilino)-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one (PubChem CID 114444754) has the molecular formula C14H18BrN5O and a molecular weight of 352.24 g/mol. Its IUPAC name is 5-(4-aminoanilino)-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one.

Molecular Properties

Compound Name5-(4-aminoanilino)-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one
PubChem CID114444754
Molecular FormulaC14H18BrN5O
Molecular Weight352.24 g/mol
Exact Mass351.07
IUPAC Name5-(4-aminoanilino)-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one
SMILESCN(C)CCn1ncc(Nc2ccc(N)cc2)c(Br)c1=O
InChIInChI=1S/C14H18BrN5O/c1-19(2)7-8-20-14(21)13(15)12(9-17-20)18-11-5-3-10(16)4-6-11/h3-6,9,18H,7-8,16H2,1-2H3
InChIKeyQZGDAVIPLJKQQB-UHFFFAOYSA-N
XLogP1.89
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[2-(dimethylamino)ethyl]-5-(pentan-3-ylamino)pyridazin-3-one
CID 114431621
5-[(3-aminocyclobutyl)amino]-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114443949
5-[3-(aminomethyl)pentan-3-ylamino]-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114445301
5-(3-aminoanilino)-4-bromo-2-propylpyridazin-3-one
CID 114447285
2-[[5-bromo-1-[2-(dimethylamino)ethyl]-6-oxopyridazin-4-yl]amino]-2-methylpropanamide
CID 114434932
2-[[5-bromo-1-[2-(dimethylamino)ethyl]-6-oxopyridazin-4-yl]amino]-N,N-dimethylacetamide
CID 114433019
methyl 2-[[5-bromo-1-[2-(dimethylamino)ethyl]-6-oxopyridazin-4-yl]amino]acetate
CID 114432337
5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114446884
5-[(2-aminocyclohexyl)amino]-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114444160
4-bromo-5-(2-cyclopropylethylamino)-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114439471
4-bromo-2-[2-(dimethylamino)ethyl]-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one
CID 107866240
4-bromo-2-[2-(dimethylamino)ethyl]-5-(4-hydroxypentan-2-ylamino)pyridazin-3-one
CID 114441339

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminoanilino)-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one?
The IUPAC name of 5-(4-aminoanilino)-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one (CID 114444754) is 5-(4-aminoanilino)-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one.
What is the SMILES notation for 5-(4-aminoanilino)-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one?
The canonical SMILES for 5-(4-aminoanilino)-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one is CN(C)CCn1ncc(Nc2ccc(N)cc2)c(Br)c1=O.
What is the InChIKey of 5-(4-aminoanilino)-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one?
The InChIKey is QZGDAVIPLJKQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN5O/c1-19(2)7-8-20-14(21)13(15)12(9-17-20)18-11-5-3-10(16)4-6-11/h3-6,9,18H,7-8,16H2,1-2H3.
What are the key properties of 5-(4-aminoanilino)-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one?
5-(4-aminoanilino)-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one has a molecular weight of 352.24 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminoanilino)-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one is sourced from PubChem (CID 114444754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).