methyl 2-[5-bromo-4-(2,6-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]acetate

C13H18BrN3O4 — CID 19245564

IUPACmethyl 2-[5-bromo-4-(2,6-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(N2CC(C)OC(C)C2)c(Br)c1=O
InChIInChI=1S/C13H18BrN3O4/c1-8-5-16(6-9(2)21-8)10-4-15-17(7-11(18)20-3)13(19)12(10)14/h4,8-9H,5-7H2,1-3H3
InChIKeyNBLSHRQGTLBPJF-UHFFFAOYSA-N
MW360.21 g/mol
LogP0.79
Rot. Bonds3

About methyl 2-[5-bromo-4-(2,6-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]acetate

methyl 2-[5-bromo-4-(2,6-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]acetate (PubChem CID 19245564) has the molecular formula C13H18BrN3O4 and a molecular weight of 360.21 g/mol. Its IUPAC name is methyl 2-[5-bromo-4-(2,6-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-4-(2,6-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]acetate
PubChem CID19245564
Molecular FormulaC13H18BrN3O4
Molecular Weight360.21 g/mol
Exact Mass359.05
IUPAC Namemethyl 2-[5-bromo-4-(2,6-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(N2CC(C)OC(C)C2)c(Br)c1=O
InChIInChI=1S/C13H18BrN3O4/c1-8-5-16(6-9(2)21-8)10-4-15-17(7-11(18)20-3)13(19)12(10)14/h4,8-9H,5-7H2,1-3H3
InChIKeyNBLSHRQGTLBPJF-UHFFFAOYSA-N
XLogP0.79
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-4-(2,6-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[5-bromo-4-(2,6-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]acetate (CID 19245564) is methyl 2-[5-bromo-4-(2,6-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-bromo-4-(2,6-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-bromo-4-(2,6-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]acetate is COC(=O)Cn1ncc(N2CC(C)OC(C)C2)c(Br)c1=O.
What is the InChIKey of methyl 2-[5-bromo-4-(2,6-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]acetate?
The InChIKey is NBLSHRQGTLBPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O4/c1-8-5-16(6-9(2)21-8)10-4-15-17(7-11(18)20-3)13(19)12(10)14/h4,8-9H,5-7H2,1-3H3.
What are the key properties of methyl 2-[5-bromo-4-(2,6-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]acetate?
methyl 2-[5-bromo-4-(2,6-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]acetate has a molecular weight of 360.21 g/mol, XLogP of 0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-4-(2,6-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 19245564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).