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

C14H20BrN3O3 — CID 114440141

IUPACmethyl 2-[5-bromo-4-[(2,2-dimethylcyclopentyl)amino]-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NC2CCCC2(C)C)c(Br)c1=O
InChIInChI=1S/C14H20BrN3O3/c1-14(2)6-4-5-10(14)17-9-7-16-18(8-11(19)21-3)13(20)12(9)15/h7,10,17H,4-6,8H2,1-3H3
InChIKeyQHEULTRZKIDCHR-UHFFFAOYSA-N
MW358.24 g/mol
LogP2.17
Rot. Bonds4

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

methyl 2-[5-bromo-4-[(2,2-dimethylcyclopentyl)amino]-6-oxopyridazin-1-yl]acetate (PubChem CID 114440141) has the molecular formula C14H20BrN3O3 and a molecular weight of 358.24 g/mol. Its IUPAC name is methyl 2-[5-bromo-4-[(2,2-dimethylcyclopentyl)amino]-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-4-[(2,2-dimethylcyclopentyl)amino]-6-oxopyridazin-1-yl]acetate
PubChem CID114440141
Molecular FormulaC14H20BrN3O3
Molecular Weight358.24 g/mol
Exact Mass357.07
IUPAC Namemethyl 2-[5-bromo-4-[(2,2-dimethylcyclopentyl)amino]-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NC2CCCC2(C)C)c(Br)c1=O
InChIInChI=1S/C14H20BrN3O3/c1-14(2)6-4-5-10(14)17-9-7-16-18(8-11(19)21-3)13(20)12(9)15/h7,10,17H,4-6,8H2,1-3H3
InChIKeyQHEULTRZKIDCHR-UHFFFAOYSA-N
XLogP2.17
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[5-bromo-4-[(2,2-dimethylcyclopentyl)amino]-6-oxopyridazin-1-yl]acetate with MolForge

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Related Compounds

4-bromo-5-[(2,2-dimethylcyclohexyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 114440168
4-bromo-5-[(2,2-dimethylcyclohexyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114440166
methyl 2-[5-bromo-4-[(1-methylpiperidin-3-yl)amino]-6-oxopyridazin-1-yl]acetate
CID 114434910
methyl 2-[4-[(2-aminocyclopentyl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate
CID 114444860
methyl 2-[5-bromo-6-oxo-4-(thiolan-3-ylamino)pyridazin-1-yl]acetate
CID 103063484
methyl 2-[5-bromo-4-(methylamino)-6-oxopyridazin-1-yl]acetate
CID 114431666
methyl 2-[5-bromo-4-(1-cyclopropylethylamino)-6-oxopyridazin-1-yl]acetate
CID 114433328
methyl 2-[5-bromo-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-oxopyridazin-1-yl]acetate
CID 42586826
methyl 2-[5-bromo-6-oxo-4-(2-pyrrolidin-2-ylethylamino)pyridazin-1-yl]acetate
CID 114794286
methyl 2-[5-chloro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-6-oxopyridazin-1-yl]acetate
CID 114630143
methyl 2-[4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate
CID 114434936
methyl 2-[5-chloro-4-(cyclobutylamino)-6-oxopyridazin-1-yl]acetate
CID 114437032

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-4-[(2,2-dimethylcyclopentyl)amino]-6-oxopyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[5-bromo-4-[(2,2-dimethylcyclopentyl)amino]-6-oxopyridazin-1-yl]acetate (CID 114440141) is methyl 2-[5-bromo-4-[(2,2-dimethylcyclopentyl)amino]-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-bromo-4-[(2,2-dimethylcyclopentyl)amino]-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-bromo-4-[(2,2-dimethylcyclopentyl)amino]-6-oxopyridazin-1-yl]acetate is COC(=O)Cn1ncc(NC2CCCC2(C)C)c(Br)c1=O.
What is the InChIKey of methyl 2-[5-bromo-4-[(2,2-dimethylcyclopentyl)amino]-6-oxopyridazin-1-yl]acetate?
The InChIKey is QHEULTRZKIDCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O3/c1-14(2)6-4-5-10(14)17-9-7-16-18(8-11(19)21-3)13(20)12(9)15/h7,10,17H,4-6,8H2,1-3H3.
What are the key properties of methyl 2-[5-bromo-4-[(2,2-dimethylcyclopentyl)amino]-6-oxopyridazin-1-yl]acetate?
methyl 2-[5-bromo-4-[(2,2-dimethylcyclopentyl)amino]-6-oxopyridazin-1-yl]acetate has a molecular weight of 358.24 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-4-[(2,2-dimethylcyclopentyl)amino]-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 114440141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).