4-bromo-5-[2-(propan-2-ylamino)ethylamino]-2-prop-2-enylpyridazin-3-one

C12H19BrN4O — CID 114444619

IUPAC4-bromo-5-[2-(propan-2-ylamino)ethylamino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCCNC(C)C)c(Br)c1=O
InChIInChI=1S/C12H19BrN4O/c1-4-7-17-12(18)11(13)10(8-16-17)15-6-5-14-9(2)3/h4,8-9,14-15H,1,5-7H2,2-3H3
InChIKeyXZNSQLSXZUCYHY-UHFFFAOYSA-N
MW315.22 g/mol
LogP1.60
Rot. Bonds7

About 4-bromo-5-[2-(propan-2-ylamino)ethylamino]-2-prop-2-enylpyridazin-3-one

4-bromo-5-[2-(propan-2-ylamino)ethylamino]-2-prop-2-enylpyridazin-3-one (PubChem CID 114444619) has the molecular formula C12H19BrN4O and a molecular weight of 315.22 g/mol. Its IUPAC name is 4-bromo-5-[2-(propan-2-ylamino)ethylamino]-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[2-(propan-2-ylamino)ethylamino]-2-prop-2-enylpyridazin-3-one
PubChem CID114444619
Molecular FormulaC12H19BrN4O
Molecular Weight315.22 g/mol
Exact Mass314.07
IUPAC Name4-bromo-5-[2-(propan-2-ylamino)ethylamino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCCNC(C)C)c(Br)c1=O
InChIInChI=1S/C12H19BrN4O/c1-4-7-17-12(18)11(13)10(8-16-17)15-6-5-14-9(2)3/h4,8-9,14-15H,1,5-7H2,2-3H3
InChIKeyXZNSQLSXZUCYHY-UHFFFAOYSA-N
XLogP1.60
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.22
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-(3-hydroxybutylamino)-2-prop-2-enylpyridazin-3-one
CID 114439102
4-bromo-5-[2-(ethylamino)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114444573
4-bromo-5-(but-3-enylamino)-2-prop-2-enylpyridazin-3-one
CID 114441999
5-(2-aminopropylamino)-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114445145
4-bromo-5-(2-methylsulfanylethylamino)-2-prop-2-enylpyridazin-3-one
CID 114438269
4-bromo-5-(2-methylbutylamino)-2-prop-2-enylpyridazin-3-one
CID 114437359
4-bromo-5-[(4-hydroxy-2-methylbutyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114439771
4-bromo-5-(butan-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 114431484
4-bromo-5-[1-(dimethylamino)propan-2-ylamino]-2-prop-2-enylpyridazin-3-one
CID 114440974
4-bromo-5-[2-(2-methylprop-2-enoxy)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114468718
5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114446868
4-bromo-5-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114441691

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[2-(propan-2-ylamino)ethylamino]-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[2-(propan-2-ylamino)ethylamino]-2-prop-2-enylpyridazin-3-one (CID 114444619) is 4-bromo-5-[2-(propan-2-ylamino)ethylamino]-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[2-(propan-2-ylamino)ethylamino]-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[2-(propan-2-ylamino)ethylamino]-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NCCNC(C)C)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[2-(propan-2-ylamino)ethylamino]-2-prop-2-enylpyridazin-3-one?
The InChIKey is XZNSQLSXZUCYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4O/c1-4-7-17-12(18)11(13)10(8-16-17)15-6-5-14-9(2)3/h4,8-9,14-15H,1,5-7H2,2-3H3.
What are the key properties of 4-bromo-5-[2-(propan-2-ylamino)ethylamino]-2-prop-2-enylpyridazin-3-one?
4-bromo-5-[2-(propan-2-ylamino)ethylamino]-2-prop-2-enylpyridazin-3-one has a molecular weight of 315.22 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[2-(propan-2-ylamino)ethylamino]-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114444619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).