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

C12H17BrN4O3 — CID 19245556

IUPACmethyl 2-[5-bromo-4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(N2CCN(C)CC2)c(Br)c1=O
InChIInChI=1S/C12H17BrN4O3/c1-15-3-5-16(6-4-15)9-7-14-17(8-10(18)20-2)12(19)11(9)13/h7H,3-6,8H2,1-2H3
InChIKeyXQMLZONQVGVIJN-UHFFFAOYSA-N
MW345.20 g/mol
LogP-0.07
Rot. Bonds3

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

methyl 2-[5-bromo-4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate (PubChem CID 19245556) has the molecular formula C12H17BrN4O3 and a molecular weight of 345.20 g/mol. Its IUPAC name is methyl 2-[5-bromo-4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate
PubChem CID19245556
Molecular FormulaC12H17BrN4O3
Molecular Weight345.20 g/mol
Exact Mass344.05
IUPAC Namemethyl 2-[5-bromo-4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(N2CCN(C)CC2)c(Br)c1=O
InChIInChI=1S/C12H17BrN4O3/c1-15-3-5-16(6-4-15)9-7-14-17(8-10(18)20-2)12(19)11(9)13/h7H,3-6,8H2,1-2H3
InChIKeyXQMLZONQVGVIJN-UHFFFAOYSA-N
XLogP-0.07
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 5-0.07
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-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[5-bromo-4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate (CID 19245556) is methyl 2-[5-bromo-4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-bromo-4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-bromo-4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate is COC(=O)Cn1ncc(N2CCN(C)CC2)c(Br)c1=O.
What is the InChIKey of methyl 2-[5-bromo-4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate?
The InChIKey is XQMLZONQVGVIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O3/c1-15-3-5-16(6-4-15)9-7-14-17(8-10(18)20-2)12(19)11(9)13/h7H,3-6,8H2,1-2H3.
What are the key properties of methyl 2-[5-bromo-4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate?
methyl 2-[5-bromo-4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate has a molecular weight of 345.20 g/mol, XLogP of -0.07, 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-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 19245556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).