5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-4-bromo-2-prop-2-enylpyridazin-3-one

C13H21BrN4O — CID 114446868

IUPAC5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-4-bromo-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NC(C)(CN)C(C)C)c(Br)c1=O
InChIInChI=1S/C13H21BrN4O/c1-5-6-18-12(19)11(14)10(7-16-18)17-13(4,8-15)9(2)3/h5,7,9,17H,1,6,8,15H2,2-4H3
InChIKeyYOYPLUIFBDGIKK-UHFFFAOYSA-N
MW329.24 g/mol
LogP1.98
Rot. Bonds6

About 5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-4-bromo-2-prop-2-enylpyridazin-3-one

5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-4-bromo-2-prop-2-enylpyridazin-3-one (PubChem CID 114446868) has the molecular formula C13H21BrN4O and a molecular weight of 329.24 g/mol. Its IUPAC name is 5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-4-bromo-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-4-bromo-2-prop-2-enylpyridazin-3-one
PubChem CID114446868
Molecular FormulaC13H21BrN4O
Molecular Weight329.24 g/mol
Exact Mass328.09
IUPAC Name5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-4-bromo-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NC(C)(CN)C(C)C)c(Br)c1=O
InChIInChI=1S/C13H21BrN4O/c1-5-6-18-12(19)11(14)10(7-16-18)17-13(4,8-15)9(2)3/h5,7,9,17H,1,6,8,15H2,2-4H3
InChIKeyYOYPLUIFBDGIKK-UHFFFAOYSA-N
XLogP1.98
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-4-bromo-2-prop-2-enylpyridazin-3-one with MolForge

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Related Compounds

5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114446884
5-(2-aminopropylamino)-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114445145
4-bromo-5-(butan-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 114431484
4-bromo-5-[2-(propan-2-ylamino)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114444619
4-bromo-5-(2-methylbutylamino)-2-prop-2-enylpyridazin-3-one
CID 114437359
4-bromo-5-(3-hydroxybutylamino)-2-prop-2-enylpyridazin-3-one
CID 114439102
4-bromo-5-(but-3-enylamino)-2-prop-2-enylpyridazin-3-one
CID 114441999
4-bromo-5-[(1-hydroxy-4-methylpentan-3-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 106350571
4-bromo-5-[(4-hydroxy-2-methylbutyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114439771
4-bromo-5-(2-methylsulfanylethylamino)-2-prop-2-enylpyridazin-3-one
CID 114438269
4-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 114439973
4-bromo-5-(1-methoxypropan-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 114432108

Frequently Asked Questions

What is the IUPAC name of 5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-4-bromo-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-4-bromo-2-prop-2-enylpyridazin-3-one (CID 114446868) is 5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-4-bromo-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-4-bromo-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-4-bromo-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NC(C)(CN)C(C)C)c(Br)c1=O.
What is the InChIKey of 5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-4-bromo-2-prop-2-enylpyridazin-3-one?
The InChIKey is YOYPLUIFBDGIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4O/c1-5-6-18-12(19)11(14)10(7-16-18)17-13(4,8-15)9(2)3/h5,7,9,17H,1,6,8,15H2,2-4H3.
What are the key properties of 5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-4-bromo-2-prop-2-enylpyridazin-3-one?
5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-4-bromo-2-prop-2-enylpyridazin-3-one has a molecular weight of 329.24 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-4-bromo-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114446868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).