methyl 2-[5-bromo-6-oxo-4-(2,3,3-trimethylbutylamino)pyridazin-1-yl]acetate

C14H22BrN3O3 — CID 114441227

IUPACmethyl 2-[5-bromo-6-oxo-4-(2,3,3-trimethylbutylamino)pyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NCC(C)C(C)(C)C)c(Br)c1=O
InChIInChI=1S/C14H22BrN3O3/c1-9(14(2,3)4)6-16-10-7-17-18(8-11(19)21-5)13(20)12(10)15/h7,9,16H,6,8H2,1-5H3
InChIKeyCPYVCQSODYODSC-UHFFFAOYSA-N
MW360.25 g/mol
LogP2.27
Rot. Bonds5

About methyl 2-[5-bromo-6-oxo-4-(2,3,3-trimethylbutylamino)pyridazin-1-yl]acetate

methyl 2-[5-bromo-6-oxo-4-(2,3,3-trimethylbutylamino)pyridazin-1-yl]acetate (PubChem CID 114441227) has the molecular formula C14H22BrN3O3 and a molecular weight of 360.25 g/mol. Its IUPAC name is methyl 2-[5-bromo-6-oxo-4-(2,3,3-trimethylbutylamino)pyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-6-oxo-4-(2,3,3-trimethylbutylamino)pyridazin-1-yl]acetate
PubChem CID114441227
Molecular FormulaC14H22BrN3O3
Molecular Weight360.25 g/mol
Exact Mass359.08
IUPAC Namemethyl 2-[5-bromo-6-oxo-4-(2,3,3-trimethylbutylamino)pyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NCC(C)C(C)(C)C)c(Br)c1=O
InChIInChI=1S/C14H22BrN3O3/c1-9(14(2,3)4)6-16-10-7-17-18(8-11(19)21-5)13(20)12(10)15/h7,9,16H,6,8H2,1-5H3
InChIKeyCPYVCQSODYODSC-UHFFFAOYSA-N
XLogP2.27
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[5-bromo-4-(2-ethoxypropylamino)-6-oxopyridazin-1-yl]acetate
CID 114442217
methyl 2-[4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate
CID 106177752
methyl 2-[5-bromo-4-(methylamino)-6-oxopyridazin-1-yl]acetate
CID 114431666
methyl 2-[5-bromo-4-[(2-hydroxy-2-methylpentyl)amino]-6-oxopyridazin-1-yl]acetate
CID 106294658
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-bromo-4-(2-methylbut-3-yn-2-ylamino)-6-oxopyridazin-1-yl]acetate
CID 114438411
methyl 2-[5-bromo-4-(1-cyclopropylethylamino)-6-oxopyridazin-1-yl]acetate
CID 114433328
methyl 2-[5-bromo-6-oxo-4-[[2-oxo-2-(propylamino)ethyl]amino]pyridazin-1-yl]acetate
CID 114433633
methyl 2-[5-bromo-4-[2-(2-hydroxyethoxy)ethylamino]-6-oxopyridazin-1-yl]acetate
CID 114437099
methyl 2-[5-bromo-4-[2-(diethylamino)ethylamino]-6-oxopyridazin-1-yl]acetate
CID 114431857
methyl 2-[5-bromo-4-[(1-methylpyrazol-4-yl)methylamino]-6-oxopyridazin-1-yl]acetate
CID 114435159

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-6-oxo-4-(2,3,3-trimethylbutylamino)pyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[5-bromo-6-oxo-4-(2,3,3-trimethylbutylamino)pyridazin-1-yl]acetate (CID 114441227) is methyl 2-[5-bromo-6-oxo-4-(2,3,3-trimethylbutylamino)pyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-bromo-6-oxo-4-(2,3,3-trimethylbutylamino)pyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-bromo-6-oxo-4-(2,3,3-trimethylbutylamino)pyridazin-1-yl]acetate is COC(=O)Cn1ncc(NCC(C)C(C)(C)C)c(Br)c1=O.
What is the InChIKey of methyl 2-[5-bromo-6-oxo-4-(2,3,3-trimethylbutylamino)pyridazin-1-yl]acetate?
The InChIKey is CPYVCQSODYODSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O3/c1-9(14(2,3)4)6-16-10-7-17-18(8-11(19)21-5)13(20)12(10)15/h7,9,16H,6,8H2,1-5H3.
What are the key properties of methyl 2-[5-bromo-6-oxo-4-(2,3,3-trimethylbutylamino)pyridazin-1-yl]acetate?
methyl 2-[5-bromo-6-oxo-4-(2,3,3-trimethylbutylamino)pyridazin-1-yl]acetate has a molecular weight of 360.25 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-6-oxo-4-(2,3,3-trimethylbutylamino)pyridazin-1-yl]acetate is sourced from PubChem (CID 114441227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).