4-bromo-5-(cyclohex-3-en-1-ylamino)-2-[2-(dimethylamino)ethyl]pyridazin-3-one

C14H21BrN4O — CID 114439532

IUPAC4-bromo-5-(cyclohex-3-en-1-ylamino)-2-[2-(dimethylamino)ethyl]pyridazin-3-one
SMILESCN(C)CCn1ncc(NC2CC=CCC2)c(Br)c1=O
InChIInChI=1S/C14H21BrN4O/c1-18(2)8-9-19-14(20)13(15)12(10-16-19)17-11-6-4-3-5-7-11/h3-4,10-11,17H,5-9H2,1-2H3
InChIKeyDABRAHTZPFPBTH-UHFFFAOYSA-N
MW341.25 g/mol
LogP2.09
Rot. Bonds5

About 4-bromo-5-(cyclohex-3-en-1-ylamino)-2-[2-(dimethylamino)ethyl]pyridazin-3-one

4-bromo-5-(cyclohex-3-en-1-ylamino)-2-[2-(dimethylamino)ethyl]pyridazin-3-one (PubChem CID 114439532) has the molecular formula C14H21BrN4O and a molecular weight of 341.25 g/mol. Its IUPAC name is 4-bromo-5-(cyclohex-3-en-1-ylamino)-2-[2-(dimethylamino)ethyl]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(cyclohex-3-en-1-ylamino)-2-[2-(dimethylamino)ethyl]pyridazin-3-one
PubChem CID114439532
Molecular FormulaC14H21BrN4O
Molecular Weight341.25 g/mol
Exact Mass340.09
IUPAC Name4-bromo-5-(cyclohex-3-en-1-ylamino)-2-[2-(dimethylamino)ethyl]pyridazin-3-one
SMILESCN(C)CCn1ncc(NC2CC=CCC2)c(Br)c1=O
InChIInChI=1S/C14H21BrN4O/c1-18(2)8-9-19-14(20)13(15)12(10-16-19)17-11-6-4-3-5-7-11/h3-4,10-11,17H,5-9H2,1-2H3
InChIKeyDABRAHTZPFPBTH-UHFFFAOYSA-N
XLogP2.09
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-aminocyclobutyl)amino]-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114443949
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-5-(cyclooctylamino)-2-propylpyridazin-3-one
CID 114432224
4-bromo-5-[(1-ethylpiperidin-4-yl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114434748
4-bromo-2-[2-(dimethylamino)ethyl]-5-(pentan-3-ylamino)pyridazin-3-one
CID 114431621
4-bromo-2-[2-(dimethylamino)ethyl]-5-(oxan-2-ylmethylamino)pyridazin-3-one
CID 114436086
2-[[5-bromo-1-[2-(dimethylamino)ethyl]-6-oxopyridazin-4-yl]amino]-N,N-dimethylacetamide
CID 114433019
4-bromo-2-(2-hydroxyethyl)-5-[(1-methyl-6-oxopiperidin-3-yl)amino]pyridazin-3-one
CID 114438997
5-(4-aminoanilino)-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114444754
methyl 2-[[5-bromo-1-[2-(dimethylamino)ethyl]-6-oxopyridazin-4-yl]amino]acetate
CID 114432337
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 4-bromo-5-(cyclohex-3-en-1-ylamino)-2-[2-(dimethylamino)ethyl]pyridazin-3-one?
The IUPAC name of 4-bromo-5-(cyclohex-3-en-1-ylamino)-2-[2-(dimethylamino)ethyl]pyridazin-3-one (CID 114439532) is 4-bromo-5-(cyclohex-3-en-1-ylamino)-2-[2-(dimethylamino)ethyl]pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(cyclohex-3-en-1-ylamino)-2-[2-(dimethylamino)ethyl]pyridazin-3-one?
The canonical SMILES for 4-bromo-5-(cyclohex-3-en-1-ylamino)-2-[2-(dimethylamino)ethyl]pyridazin-3-one is CN(C)CCn1ncc(NC2CC=CCC2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-(cyclohex-3-en-1-ylamino)-2-[2-(dimethylamino)ethyl]pyridazin-3-one?
The InChIKey is DABRAHTZPFPBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4O/c1-18(2)8-9-19-14(20)13(15)12(10-16-19)17-11-6-4-3-5-7-11/h3-4,10-11,17H,5-9H2,1-2H3.
What are the key properties of 4-bromo-5-(cyclohex-3-en-1-ylamino)-2-[2-(dimethylamino)ethyl]pyridazin-3-one?
4-bromo-5-(cyclohex-3-en-1-ylamino)-2-[2-(dimethylamino)ethyl]pyridazin-3-one has a molecular weight of 341.25 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(cyclohex-3-en-1-ylamino)-2-[2-(dimethylamino)ethyl]pyridazin-3-one is sourced from PubChem (CID 114439532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).