4-bromo-2-ethyl-5-[[4-(hydroxymethyl)oxan-4-yl]amino]pyridazin-3-one

C12H18BrN3O3 — CID 106300170

IUPAC4-bromo-2-ethyl-5-[[4-(hydroxymethyl)oxan-4-yl]amino]pyridazin-3-one
SMILESCCn1ncc(NC2(CO)CCOCC2)c(Br)c1=O
InChIInChI=1S/C12H18BrN3O3/c1-2-16-11(18)10(13)9(7-14-16)15-12(8-17)3-5-19-6-4-12/h7,15,17H,2-6,8H2,1H3
InChIKeyYXUDQPNPUQMEOS-UHFFFAOYSA-N
MW332.20 g/mol
LogP0.98
Rot. Bonds4

About 4-bromo-2-ethyl-5-[[4-(hydroxymethyl)oxan-4-yl]amino]pyridazin-3-one

4-bromo-2-ethyl-5-[[4-(hydroxymethyl)oxan-4-yl]amino]pyridazin-3-one (PubChem CID 106300170) has the molecular formula C12H18BrN3O3 and a molecular weight of 332.20 g/mol. Its IUPAC name is 4-bromo-2-ethyl-5-[[4-(hydroxymethyl)oxan-4-yl]amino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-ethyl-5-[[4-(hydroxymethyl)oxan-4-yl]amino]pyridazin-3-one
PubChem CID106300170
Molecular FormulaC12H18BrN3O3
Molecular Weight332.20 g/mol
Exact Mass331.05
IUPAC Name4-bromo-2-ethyl-5-[[4-(hydroxymethyl)oxan-4-yl]amino]pyridazin-3-one
SMILESCCn1ncc(NC2(CO)CCOCC2)c(Br)c1=O
InChIInChI=1S/C12H18BrN3O3/c1-2-16-11(18)10(13)9(7-14-16)15-12(8-17)3-5-19-6-4-12/h7,15,17H,2-6,8H2,1H3
InChIKeyYXUDQPNPUQMEOS-UHFFFAOYSA-N
XLogP0.98
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-5-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 106300263
4-bromo-5-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-methylpyridazin-3-one
CID 114170435
4-bromo-2-(2-hydroxyethyl)-5-[[1-(hydroxymethyl)cyclohexyl]amino]pyridazin-3-one
CID 114437211
4-bromo-2-(cyclopropylmethyl)-5-[[1-(hydroxymethyl)cyclopropyl]amino]pyridazin-3-one
CID 114443191
4-bromo-5-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methylpyridazin-3-one
CID 114437226
4-bromo-2-ethyl-5-[(1-hydroxycyclopentyl)methylamino]pyridazin-3-one
CID 114439303
4-bromo-2-methyl-5-[(3-methyloxolan-3-yl)amino]pyridazin-3-one
CID 114442459
4-bromo-2-propyl-5-[[1-(trifluoromethyl)cyclopropyl]amino]pyridazin-3-one
CID 106214979
4-bromo-2-ethyl-5-[(2-hydroxy-1-phenylethyl)amino]pyridazin-3-one
CID 114437604
4-bromo-2-ethyl-5-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pyridazin-3-one
CID 114438703
4-bromo-5-(dicyclopropylmethylamino)-2-ethylpyridazin-3-one
CID 114435700
4-chloro-5-[[1-(hydroxymethyl)cyclopentyl]amino]-2-(2-methylpropyl)pyridazin-3-one
CID 114437168

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-ethyl-5-[[4-(hydroxymethyl)oxan-4-yl]amino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-ethyl-5-[[4-(hydroxymethyl)oxan-4-yl]amino]pyridazin-3-one (CID 106300170) is 4-bromo-2-ethyl-5-[[4-(hydroxymethyl)oxan-4-yl]amino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-ethyl-5-[[4-(hydroxymethyl)oxan-4-yl]amino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-ethyl-5-[[4-(hydroxymethyl)oxan-4-yl]amino]pyridazin-3-one is CCn1ncc(NC2(CO)CCOCC2)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-ethyl-5-[[4-(hydroxymethyl)oxan-4-yl]amino]pyridazin-3-one?
The InChIKey is YXUDQPNPUQMEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O3/c1-2-16-11(18)10(13)9(7-14-16)15-12(8-17)3-5-19-6-4-12/h7,15,17H,2-6,8H2,1H3.
What are the key properties of 4-bromo-2-ethyl-5-[[4-(hydroxymethyl)oxan-4-yl]amino]pyridazin-3-one?
4-bromo-2-ethyl-5-[[4-(hydroxymethyl)oxan-4-yl]amino]pyridazin-3-one has a molecular weight of 332.20 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-ethyl-5-[[4-(hydroxymethyl)oxan-4-yl]amino]pyridazin-3-one is sourced from PubChem (CID 106300170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).