methyl 2-[5-bromo-4-[(1-methylpiperidin-3-yl)amino]-6-oxopyridazin-1-yl]acetate

C13H19BrN4O3 — CID 114434910

IUPACmethyl 2-[5-bromo-4-[(1-methylpiperidin-3-yl)amino]-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NC2CCCN(C)C2)c(Br)c1=O
InChIInChI=1S/C13H19BrN4O3/c1-17-5-3-4-9(7-17)16-10-6-15-18(8-11(19)21-2)13(20)12(10)14/h6,9,16H,3-5,7-8H2,1-2H3
InChIKeyYEEPODHIMORULO-UHFFFAOYSA-N
MW359.22 g/mol
LogP0.68
Rot. Bonds4

About methyl 2-[5-bromo-4-[(1-methylpiperidin-3-yl)amino]-6-oxopyridazin-1-yl]acetate

methyl 2-[5-bromo-4-[(1-methylpiperidin-3-yl)amino]-6-oxopyridazin-1-yl]acetate (PubChem CID 114434910) has the molecular formula C13H19BrN4O3 and a molecular weight of 359.22 g/mol. Its IUPAC name is methyl 2-[5-bromo-4-[(1-methylpiperidin-3-yl)amino]-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-4-[(1-methylpiperidin-3-yl)amino]-6-oxopyridazin-1-yl]acetate
PubChem CID114434910
Molecular FormulaC13H19BrN4O3
Molecular Weight359.22 g/mol
Exact Mass358.06
IUPAC Namemethyl 2-[5-bromo-4-[(1-methylpiperidin-3-yl)amino]-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NC2CCCN(C)C2)c(Br)c1=O
InChIInChI=1S/C13H19BrN4O3/c1-17-5-3-4-9(7-17)16-10-6-15-18(8-11(19)21-2)13(20)12(10)14/h6,9,16H,3-5,7-8H2,1-2H3
InChIKeyYEEPODHIMORULO-UHFFFAOYSA-N
XLogP0.68
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[5-chloro-4-[(1-methylpyrrolidin-3-yl)amino]-6-oxopyridazin-1-yl]acetate
CID 114435307
methyl 2-[5-bromo-6-oxo-4-(thiolan-3-ylamino)pyridazin-1-yl]acetate
CID 103063484
methyl 2-[5-bromo-4-[(2,2-dimethylcyclopentyl)amino]-6-oxopyridazin-1-yl]acetate
CID 114440141
4-bromo-5-[(1-methylpiperidin-3-yl)amino]-2-propan-2-ylpyridazin-3-one
CID 114434924
methyl 2-[4-[(2-aminocyclopentyl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate
CID 114444860
methyl 2-[5-chloro-4-(cyclobutylamino)-6-oxopyridazin-1-yl]acetate
CID 114437032
methyl 2-[5-bromo-4-(methylamino)-6-oxopyridazin-1-yl]acetate
CID 114431666
4-bromo-5-[(1-methylpyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114435298
methyl 2-[5-bromo-4-(1-cyclopropylethylamino)-6-oxopyridazin-1-yl]acetate
CID 114433328
4-bromo-2-butyl-5-[(1-ethylpiperidin-3-yl)amino]pyridazin-3-one
CID 114434811
methyl 2-[5-bromo-6-oxo-4-(2-pyrrolidin-2-ylethylamino)pyridazin-1-yl]acetate
CID 114794286
methyl 2-[5-bromo-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-oxopyridazin-1-yl]acetate
CID 42586826

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-4-[(1-methylpiperidin-3-yl)amino]-6-oxopyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[5-bromo-4-[(1-methylpiperidin-3-yl)amino]-6-oxopyridazin-1-yl]acetate (CID 114434910) is methyl 2-[5-bromo-4-[(1-methylpiperidin-3-yl)amino]-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-bromo-4-[(1-methylpiperidin-3-yl)amino]-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-bromo-4-[(1-methylpiperidin-3-yl)amino]-6-oxopyridazin-1-yl]acetate is COC(=O)Cn1ncc(NC2CCCN(C)C2)c(Br)c1=O.
What is the InChIKey of methyl 2-[5-bromo-4-[(1-methylpiperidin-3-yl)amino]-6-oxopyridazin-1-yl]acetate?
The InChIKey is YEEPODHIMORULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O3/c1-17-5-3-4-9(7-17)16-10-6-15-18(8-11(19)21-2)13(20)12(10)14/h6,9,16H,3-5,7-8H2,1-2H3.
What are the key properties of methyl 2-[5-bromo-4-[(1-methylpiperidin-3-yl)amino]-6-oxopyridazin-1-yl]acetate?
methyl 2-[5-bromo-4-[(1-methylpiperidin-3-yl)amino]-6-oxopyridazin-1-yl]acetate has a molecular weight of 359.22 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-4-[(1-methylpiperidin-3-yl)amino]-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 114434910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).