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

C13H20ClN3O4 — CID 114436175

IUPACmethyl 2-[[5-chloro-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-3-methylbutanoate
SMILESCOCCn1ncc(NC(C(=O)OC)C(C)C)c(Cl)c1=O
InChIInChI=1S/C13H20ClN3O4/c1-8(2)11(13(19)21-4)16-9-7-15-17(5-6-20-3)12(18)10(9)14/h7-8,11,16H,5-6H2,1-4H3
InChIKeyJOCKSLKNDQUAJS-UHFFFAOYSA-N
MW317.77 g/mol
LogP1.15
Rot. Bonds7

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

methyl 2-[[5-chloro-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-3-methylbutanoate (PubChem CID 114436175) has the molecular formula C13H20ClN3O4 and a molecular weight of 317.77 g/mol. Its IUPAC name is methyl 2-[[5-chloro-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[5-chloro-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-3-methylbutanoate
PubChem CID114436175
Molecular FormulaC13H20ClN3O4
Molecular Weight317.77 g/mol
Exact Mass317.11
IUPAC Namemethyl 2-[[5-chloro-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-3-methylbutanoate
SMILESCOCCn1ncc(NC(C(=O)OC)C(C)C)c(Cl)c1=O
InChIInChI=1S/C13H20ClN3O4/c1-8(2)11(13(19)21-4)16-9-7-15-17(5-6-20-3)12(18)10(9)14/h7-8,11,16H,5-6H2,1-4H3
InChIKeyJOCKSLKNDQUAJS-UHFFFAOYSA-N
XLogP1.15
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[5-chloro-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-3-methylbutanoate with MolForge

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Related Compounds

methyl 2-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-3-methylbutanoate
CID 114436174
4-chloro-2-(2-methoxyethyl)-5-(3-methylbutan-2-ylamino)pyridazin-3-one
CID 115619375
4-chloro-5-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 106350765
4-chloro-5-(hexan-2-ylamino)-2-(2-methoxyethyl)pyridazin-3-one
CID 114436918
4-chloro-5-[4-(dimethylamino)butan-2-ylamino]-2-(2-methoxyethyl)pyridazin-3-one
CID 115657305
4-chloro-5-(3-hydroxybutylamino)-2-(2-methoxyethyl)pyridazin-3-one
CID 113236537
4-chloro-5-(4-ethylsulfanylbutan-2-ylamino)-2-(2-methoxyethyl)pyridazin-3-one
CID 115744738
4-chloro-2-(2-methoxyethyl)-5-[2-[methyl(propan-2-yl)amino]ethylamino]pyridazin-3-one
CID 115681445
4-chloro-5-[(2-hydroxy-2-methylpropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 113234186
4-chloro-5-[1-(furan-2-yl)ethylamino]-2-(2-methoxyethyl)pyridazin-3-one
CID 115573815
2-[(5-chloro-6-oxo-1-propylpyridazin-4-yl)amino]-N-(2-methoxyethyl)propanamide
CID 114441571
methyl 2-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]propanoate
CID 114433249

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-chloro-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[5-chloro-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-3-methylbutanoate (CID 114436175) is methyl 2-[[5-chloro-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[5-chloro-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[5-chloro-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-3-methylbutanoate is COCCn1ncc(NC(C(=O)OC)C(C)C)c(Cl)c1=O.
What is the InChIKey of methyl 2-[[5-chloro-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-3-methylbutanoate?
The InChIKey is JOCKSLKNDQUAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O4/c1-8(2)11(13(19)21-4)16-9-7-15-17(5-6-20-3)12(18)10(9)14/h7-8,11,16H,5-6H2,1-4H3.
What are the key properties of methyl 2-[[5-chloro-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-3-methylbutanoate?
methyl 2-[[5-chloro-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-3-methylbutanoate has a molecular weight of 317.77 g/mol, XLogP of 1.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-chloro-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-3-methylbutanoate is sourced from PubChem (CID 114436175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).