4-bromo-5-(oxan-4-ylamino)-2-propan-2-ylpyridazin-3-one

C12H18BrN3O2 — CID 114433742

IUPAC4-bromo-5-(oxan-4-ylamino)-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NC2CCOCC2)c(Br)c1=O
InChIInChI=1S/C12H18BrN3O2/c1-8(2)16-12(17)11(13)10(7-14-16)15-9-3-5-18-6-4-9/h7-9,15H,3-6H2,1-2H3
InChIKeyQIPJGRXSVGZURD-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.18
Rot. Bonds3

About 4-bromo-5-(oxan-4-ylamino)-2-propan-2-ylpyridazin-3-one

4-bromo-5-(oxan-4-ylamino)-2-propan-2-ylpyridazin-3-one (PubChem CID 114433742) has the molecular formula C12H18BrN3O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is 4-bromo-5-(oxan-4-ylamino)-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(oxan-4-ylamino)-2-propan-2-ylpyridazin-3-one
PubChem CID114433742
Molecular FormulaC12H18BrN3O2
Molecular Weight316.20 g/mol
Exact Mass315.06
IUPAC Name4-bromo-5-(oxan-4-ylamino)-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NC2CCOCC2)c(Br)c1=O
InChIInChI=1S/C12H18BrN3O2/c1-8(2)16-12(17)11(13)10(7-14-16)15-9-3-5-18-6-4-9/h7-9,15H,3-6H2,1-2H3
InChIKeyQIPJGRXSVGZURD-UHFFFAOYSA-N
XLogP2.18
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-5-[[4-(methylamino)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one
CID 114446257
4-bromo-5-[(3,3-dimethylcyclopentyl)amino]-2-propan-2-ylpyridazin-3-one
CID 114547965
4-bromo-5-[(1-methylpiperidin-3-yl)amino]-2-propan-2-ylpyridazin-3-one
CID 114434924
4-bromo-5-[(1-cyclopropylpyrrolidin-3-yl)amino]-2-propan-2-ylpyridazin-3-one
CID 114436327
4-bromo-2-(2-methoxyethyl)-5-(oxan-4-ylamino)pyridazin-3-one
CID 114433735
4-bromo-5-[1-(oxolan-2-yl)ethylamino]-2-propan-2-ylpyridazin-3-one
CID 114433366
4-bromo-5-[[2-(hydroxymethyl)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one
CID 106362341
4-bromo-5-(3-morpholin-4-ylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114432947
4-chloro-5-(cyclohexylamino)-2-propan-2-ylpyridazin-3-one
CID 114431188
4-bromo-5-[(2-phenylcyclopropyl)amino]-2-propan-2-ylpyridazin-3-one
CID 114436307
5-[(2-amino-1-cyclohexylethyl)amino]-4-bromo-2-propan-2-ylpyridazin-3-one
CID 114446840
4-bromo-5-(2,2-dimethylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114434796

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(oxan-4-ylamino)-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-bromo-5-(oxan-4-ylamino)-2-propan-2-ylpyridazin-3-one (CID 114433742) is 4-bromo-5-(oxan-4-ylamino)-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(oxan-4-ylamino)-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-(oxan-4-ylamino)-2-propan-2-ylpyridazin-3-one is CC(C)n1ncc(NC2CCOCC2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-(oxan-4-ylamino)-2-propan-2-ylpyridazin-3-one?
The InChIKey is QIPJGRXSVGZURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2/c1-8(2)16-12(17)11(13)10(7-14-16)15-9-3-5-18-6-4-9/h7-9,15H,3-6H2,1-2H3.
What are the key properties of 4-bromo-5-(oxan-4-ylamino)-2-propan-2-ylpyridazin-3-one?
4-bromo-5-(oxan-4-ylamino)-2-propan-2-ylpyridazin-3-one has a molecular weight of 316.20 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(oxan-4-ylamino)-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 114433742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).