4-bromo-5-[(3-methoxyoxolan-3-yl)methylamino]-2-methylpyridazin-3-one

C11H16BrN3O3 — CID 104705523

IUPAC4-bromo-5-[(3-methoxyoxolan-3-yl)methylamino]-2-methylpyridazin-3-one
SMILESCOC1(CNc2cnn(C)c(=O)c2Br)CCOC1
InChIInChI=1S/C11H16BrN3O3/c1-15-10(16)9(12)8(5-14-15)13-6-11(17-2)3-4-18-7-11/h5,13H,3-4,6-7H2,1-2H3
InChIKeyAMLHHPWVTIILSP-UHFFFAOYSA-N
MW318.17 g/mol
LogP0.76
Rot. Bonds4

About 4-bromo-5-[(3-methoxyoxolan-3-yl)methylamino]-2-methylpyridazin-3-one

4-bromo-5-[(3-methoxyoxolan-3-yl)methylamino]-2-methylpyridazin-3-one (PubChem CID 104705523) has the molecular formula C11H16BrN3O3 and a molecular weight of 318.17 g/mol. Its IUPAC name is 4-bromo-5-[(3-methoxyoxolan-3-yl)methylamino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(3-methoxyoxolan-3-yl)methylamino]-2-methylpyridazin-3-one
PubChem CID104705523
Molecular FormulaC11H16BrN3O3
Molecular Weight318.17 g/mol
Exact Mass317.04
IUPAC Name4-bromo-5-[(3-methoxyoxolan-3-yl)methylamino]-2-methylpyridazin-3-one
SMILESCOC1(CNc2cnn(C)c(=O)c2Br)CCOC1
InChIInChI=1S/C11H16BrN3O3/c1-15-10(16)9(12)8(5-14-15)13-6-11(17-2)3-4-18-7-11/h5,13H,3-4,6-7H2,1-2H3
InChIKeyAMLHHPWVTIILSP-UHFFFAOYSA-N
XLogP0.76
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-2-(cyclopropylmethyl)-5-[(3-methoxyoxolan-3-yl)methylamino]pyridazin-3-one
CID 114441836
4-bromo-2-methyl-5-[(1-methylcyclobutyl)methylamino]pyridazin-3-one
CID 103736991
4-bromo-2-methyl-5-[(3-methyloxolan-3-yl)amino]pyridazin-3-one
CID 114442459
4-chloro-5-[(3-methoxyoxolan-3-yl)methylamino]-2-(2-methylpropyl)pyridazin-3-one
CID 114441842
4-bromo-2-methyl-5-[(1-methylsulfanylcyclopropyl)methylamino]pyridazin-3-one
CID 107268999
4-bromo-5-[(1-ethylcyclobutyl)methylamino]-2-methylpyridazin-3-one
CID 103741790
4-bromo-5-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-methylpyridazin-3-one
CID 115682958
4-bromo-2-methyl-5-[[1-(methylsulfonylmethyl)cyclopropyl]methylamino]pyridazin-3-one
CID 133344242
4-bromo-5-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-methylpyridazin-3-one
CID 114170435
1-(1,5-dimethylpyrazol-4-yl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 113443313
4-amino-N-[(3-methoxyoxolan-3-yl)methyl]-1-methylpyrazole-5-carboxamide
CID 104758335
3-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-5-methylpyridin-2-amine
CID 105367120

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(3-methoxyoxolan-3-yl)methylamino]-2-methylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(3-methoxyoxolan-3-yl)methylamino]-2-methylpyridazin-3-one (CID 104705523) is 4-bromo-5-[(3-methoxyoxolan-3-yl)methylamino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(3-methoxyoxolan-3-yl)methylamino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(3-methoxyoxolan-3-yl)methylamino]-2-methylpyridazin-3-one is COC1(CNc2cnn(C)c(=O)c2Br)CCOC1.
What is the InChIKey of 4-bromo-5-[(3-methoxyoxolan-3-yl)methylamino]-2-methylpyridazin-3-one?
The InChIKey is AMLHHPWVTIILSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O3/c1-15-10(16)9(12)8(5-14-15)13-6-11(17-2)3-4-18-7-11/h5,13H,3-4,6-7H2,1-2H3.
What are the key properties of 4-bromo-5-[(3-methoxyoxolan-3-yl)methylamino]-2-methylpyridazin-3-one?
4-bromo-5-[(3-methoxyoxolan-3-yl)methylamino]-2-methylpyridazin-3-one has a molecular weight of 318.17 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(3-methoxyoxolan-3-yl)methylamino]-2-methylpyridazin-3-one is sourced from PubChem (CID 104705523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).