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

C12H16ClN3O4 — CID 114440922

IUPACmethyl 2-[5-chloro-4-[(2-methyloxolan-3-yl)amino]-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NC2CCOC2C)c(Cl)c1=O
InChIInChI=1S/C12H16ClN3O4/c1-7-8(3-4-20-7)15-9-5-14-16(6-10(17)19-2)12(18)11(9)13/h5,7-8,15H,3-4,6H2,1-2H3
InChIKeyKCBMIEXPKODRKE-UHFFFAOYSA-N
MW301.73 g/mol
LogP0.66
Rot. Bonds4

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

methyl 2-[5-chloro-4-[(2-methyloxolan-3-yl)amino]-6-oxopyridazin-1-yl]acetate (PubChem CID 114440922) has the molecular formula C12H16ClN3O4 and a molecular weight of 301.73 g/mol. Its IUPAC name is methyl 2-[5-chloro-4-[(2-methyloxolan-3-yl)amino]-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-chloro-4-[(2-methyloxolan-3-yl)amino]-6-oxopyridazin-1-yl]acetate
PubChem CID114440922
Molecular FormulaC12H16ClN3O4
Molecular Weight301.73 g/mol
Exact Mass301.08
IUPAC Namemethyl 2-[5-chloro-4-[(2-methyloxolan-3-yl)amino]-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NC2CCOC2C)c(Cl)c1=O
InChIInChI=1S/C12H16ClN3O4/c1-7-8(3-4-20-7)15-9-5-14-16(6-10(17)19-2)12(18)11(9)13/h5,7-8,15H,3-4,6H2,1-2H3
InChIKeyKCBMIEXPKODRKE-UHFFFAOYSA-N
XLogP0.66
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[5-chloro-4-[(2-methylcyclopentyl)amino]-6-oxopyridazin-1-yl]acetate
CID 114437732
methyl 2-[5-chloro-4-(cyclobutylamino)-6-oxopyridazin-1-yl]acetate
CID 114437032
methyl 2-[5-chloro-4-[(2-methylpiperidin-4-yl)amino]-6-oxopyridazin-1-yl]acetate
CID 106995982
methyl 2-[5-chloro-4-[(1-methylpyrrolidin-3-yl)amino]-6-oxopyridazin-1-yl]acetate
CID 114435307
methyl 2-[5-chloro-6-oxo-4-[(5-oxopyrrolidin-3-yl)amino]pyridazin-1-yl]acetate
CID 106191964
methyl 2-[5-chloro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-6-oxopyridazin-1-yl]acetate
CID 114630143
methyl 2-[5-chloro-4-[(3-methylcyclopentyl)methylamino]-6-oxopyridazin-1-yl]acetate
CID 107413789
methyl 2-[5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxopyridazin-1-yl]acetate
CID 107851333
methyl 2-[5-chloro-4-(3-ethylpentan-2-ylamino)-6-oxopyridazin-1-yl]acetate
CID 114438187
methyl 2-[4-(but-2-ynylamino)-5-chloro-6-oxopyridazin-1-yl]acetate
CID 114441921
methyl 2-[5-chloro-4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-6-oxopyridazin-1-yl]acetate
CID 114435611
ethyl 2-[5-chloro-6-oxo-4-[[(1R,2R,3R,5S)-2,8,8-trimethyl-3-bicyclo[3.2.1]octanyl]amino]pyridazin-1-yl]acetate
CID 143799796

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-chloro-4-[(2-methyloxolan-3-yl)amino]-6-oxopyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[5-chloro-4-[(2-methyloxolan-3-yl)amino]-6-oxopyridazin-1-yl]acetate (CID 114440922) is methyl 2-[5-chloro-4-[(2-methyloxolan-3-yl)amino]-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-chloro-4-[(2-methyloxolan-3-yl)amino]-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-chloro-4-[(2-methyloxolan-3-yl)amino]-6-oxopyridazin-1-yl]acetate is COC(=O)Cn1ncc(NC2CCOC2C)c(Cl)c1=O.
What is the InChIKey of methyl 2-[5-chloro-4-[(2-methyloxolan-3-yl)amino]-6-oxopyridazin-1-yl]acetate?
The InChIKey is KCBMIEXPKODRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O4/c1-7-8(3-4-20-7)15-9-5-14-16(6-10(17)19-2)12(18)11(9)13/h5,7-8,15H,3-4,6H2,1-2H3.
What are the key properties of methyl 2-[5-chloro-4-[(2-methyloxolan-3-yl)amino]-6-oxopyridazin-1-yl]acetate?
methyl 2-[5-chloro-4-[(2-methyloxolan-3-yl)amino]-6-oxopyridazin-1-yl]acetate has a molecular weight of 301.73 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-chloro-4-[(2-methyloxolan-3-yl)amino]-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 114440922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).