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

C13H20BrN3O4 — CID 106177816

IUPACmethyl 2-[5-bromo-4-[(1-hydroxy-3-methylpentan-3-yl)amino]-6-oxopyridazin-1-yl]acetate
SMILESCCC(C)(CCO)Nc1cnn(CC(=O)OC)c(=O)c1Br
InChIInChI=1S/C13H20BrN3O4/c1-4-13(2,5-6-18)16-9-7-15-17(8-10(19)21-3)12(20)11(9)14/h7,16,18H,4-6,8H2,1-3H3
InChIKeyYKXZDSOVHUFKSA-UHFFFAOYSA-N
MW362.22 g/mol
LogP1.14
Rot. Bonds7

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

methyl 2-[5-bromo-4-[(1-hydroxy-3-methylpentan-3-yl)amino]-6-oxopyridazin-1-yl]acetate (PubChem CID 106177816) has the molecular formula C13H20BrN3O4 and a molecular weight of 362.22 g/mol. Its IUPAC name is methyl 2-[5-bromo-4-[(1-hydroxy-3-methylpentan-3-yl)amino]-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-4-[(1-hydroxy-3-methylpentan-3-yl)amino]-6-oxopyridazin-1-yl]acetate
PubChem CID106177816
Molecular FormulaC13H20BrN3O4
Molecular Weight362.22 g/mol
Exact Mass361.06
IUPAC Namemethyl 2-[5-bromo-4-[(1-hydroxy-3-methylpentan-3-yl)amino]-6-oxopyridazin-1-yl]acetate
SMILESCCC(C)(CCO)Nc1cnn(CC(=O)OC)c(=O)c1Br
InChIInChI=1S/C13H20BrN3O4/c1-4-13(2,5-6-18)16-9-7-15-17(8-10(19)21-3)12(20)11(9)14/h7,16,18H,4-6,8H2,1-3H3
InChIKeyYKXZDSOVHUFKSA-UHFFFAOYSA-N
XLogP1.14
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[5-bromo-4-[(1-hydroxy-3-methylpentan-3-yl)amino]-6-oxopyridazin-1-yl]acetate with MolForge

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Related Compounds

methyl 2-[4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate
CID 114434936
methyl 2-[5-bromo-4-(2-methylbut-3-yn-2-ylamino)-6-oxopyridazin-1-yl]acetate
CID 114438411
methyl 2-[5-bromo-4-[(2-hydroxy-2-methylpentyl)amino]-6-oxopyridazin-1-yl]acetate
CID 106294658
4-bromo-5-[(1-hydroxy-3-methylpentan-3-yl)amino]-2-propan-2-ylpyridazin-3-one
CID 106177809
methyl 2-[5-bromo-4-(methylamino)-6-oxopyridazin-1-yl]acetate
CID 114431666
methyl 2-[5-bromo-4-[2-(2-hydroxyethoxy)ethylamino]-6-oxopyridazin-1-yl]acetate
CID 114437099
methyl 2-[5-bromo-6-oxo-4-(2,3,3-trimethylbutylamino)pyridazin-1-yl]acetate
CID 114441227
methyl 2-[5-bromo-4-[2-(diethylamino)ethylamino]-6-oxopyridazin-1-yl]acetate
CID 114431857
methyl 2-[5-bromo-6-oxo-4-[[2-oxo-2-(propylamino)ethyl]amino]pyridazin-1-yl]acetate
CID 114433633
methyl 2-[4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate
CID 106177752
4-bromo-2-butyl-5-[(1-hydroxy-2-methylbutan-2-yl)amino]pyridazin-3-one
CID 114438893
methyl 2-[5-bromo-4-(2-ethoxypropylamino)-6-oxopyridazin-1-yl]acetate
CID 114442217

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-4-[(1-hydroxy-3-methylpentan-3-yl)amino]-6-oxopyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[5-bromo-4-[(1-hydroxy-3-methylpentan-3-yl)amino]-6-oxopyridazin-1-yl]acetate (CID 106177816) is methyl 2-[5-bromo-4-[(1-hydroxy-3-methylpentan-3-yl)amino]-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-bromo-4-[(1-hydroxy-3-methylpentan-3-yl)amino]-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-bromo-4-[(1-hydroxy-3-methylpentan-3-yl)amino]-6-oxopyridazin-1-yl]acetate is CCC(C)(CCO)Nc1cnn(CC(=O)OC)c(=O)c1Br.
What is the InChIKey of methyl 2-[5-bromo-4-[(1-hydroxy-3-methylpentan-3-yl)amino]-6-oxopyridazin-1-yl]acetate?
The InChIKey is YKXZDSOVHUFKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O4/c1-4-13(2,5-6-18)16-9-7-15-17(8-10(19)21-3)12(20)11(9)14/h7,16,18H,4-6,8H2,1-3H3.
What are the key properties of methyl 2-[5-bromo-4-[(1-hydroxy-3-methylpentan-3-yl)amino]-6-oxopyridazin-1-yl]acetate?
methyl 2-[5-bromo-4-[(1-hydroxy-3-methylpentan-3-yl)amino]-6-oxopyridazin-1-yl]acetate has a molecular weight of 362.22 g/mol, XLogP of 1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-4-[(1-hydroxy-3-methylpentan-3-yl)amino]-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 106177816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).