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

C12H17BrN4O3 — CID 114444860

IUPACmethyl 2-[4-[(2-aminocyclopentyl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NC2CCCC2N)c(Br)c1=O
InChIInChI=1S/C12H17BrN4O3/c1-20-10(18)6-17-12(19)11(13)9(5-15-17)16-8-4-2-3-7(8)14/h5,7-8,16H,2-4,6,14H2,1H3
InChIKeyOCDRJERPLLSVBJ-UHFFFAOYSA-N
MW345.20 g/mol
LogP0.47
Rot. Bonds4

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

methyl 2-[4-[(2-aminocyclopentyl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate (PubChem CID 114444860) has the molecular formula C12H17BrN4O3 and a molecular weight of 345.20 g/mol. Its IUPAC name is methyl 2-[4-[(2-aminocyclopentyl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2-aminocyclopentyl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate
PubChem CID114444860
Molecular FormulaC12H17BrN4O3
Molecular Weight345.20 g/mol
Exact Mass344.05
IUPAC Namemethyl 2-[4-[(2-aminocyclopentyl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NC2CCCC2N)c(Br)c1=O
InChIInChI=1S/C12H17BrN4O3/c1-20-10(18)6-17-12(19)11(13)9(5-15-17)16-8-4-2-3-7(8)14/h5,7-8,16H,2-4,6,14H2,1H3
InChIKeyOCDRJERPLLSVBJ-UHFFFAOYSA-N
XLogP0.47
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(2-aminocyclohexyl)amino]-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114444160
methyl 2-[5-bromo-4-[(2,2-dimethylcyclopentyl)amino]-6-oxopyridazin-1-yl]acetate
CID 114440141
methyl 2-[5-bromo-6-oxo-4-(thiolan-3-ylamino)pyridazin-1-yl]acetate
CID 103063484
methyl 2-[5-bromo-4-[(1-methylpiperidin-3-yl)amino]-6-oxopyridazin-1-yl]acetate
CID 114434910
methyl 2-[5-bromo-4-(methylamino)-6-oxopyridazin-1-yl]acetate
CID 114431666
methyl 2-[5-chloro-4-[(2-methylcyclopentyl)amino]-6-oxopyridazin-1-yl]acetate
CID 114437732
methyl 2-[5-bromo-4-(1-cyclopropylethylamino)-6-oxopyridazin-1-yl]acetate
CID 114433328
methyl 2-[4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate
CID 114434936
methyl 2-[4-[(1-amino-1-oxopropan-2-yl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate
CID 114433480
methyl 2-[5-chloro-4-(cyclobutylamino)-6-oxopyridazin-1-yl]acetate
CID 114437032
4-bromo-5-[[2-(hydroxymethyl)cyclopentyl]amino]-2-propylpyridazin-3-one
CID 106361979
methyl 2-[5-bromo-6-oxo-4-(2-pyrrolidin-2-ylethylamino)pyridazin-1-yl]acetate
CID 114794286

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2-aminocyclopentyl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[(2-aminocyclopentyl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate (CID 114444860) is methyl 2-[4-[(2-aminocyclopentyl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[(2-aminocyclopentyl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[(2-aminocyclopentyl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate is COC(=O)Cn1ncc(NC2CCCC2N)c(Br)c1=O.
What is the InChIKey of methyl 2-[4-[(2-aminocyclopentyl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate?
The InChIKey is OCDRJERPLLSVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O3/c1-20-10(18)6-17-12(19)11(13)9(5-15-17)16-8-4-2-3-7(8)14/h5,7-8,16H,2-4,6,14H2,1H3.
What are the key properties of methyl 2-[4-[(2-aminocyclopentyl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate?
methyl 2-[4-[(2-aminocyclopentyl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate has a molecular weight of 345.20 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2-aminocyclopentyl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 114444860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).