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

C12H19ClN4O3 — CID 114444116

IUPACmethyl 2-[5-chloro-4-[3-(ethylamino)propylamino]-6-oxopyridazin-1-yl]acetate
SMILESCCNCCCNc1cnn(CC(=O)OC)c(=O)c1Cl
InChIInChI=1S/C12H19ClN4O3/c1-3-14-5-4-6-15-9-7-16-17(8-10(18)20-2)12(19)11(9)13/h7,14-15H,3-6,8H2,1-2H3
InChIKeyDYYUJQOAYKNGES-UHFFFAOYSA-N
MW302.76 g/mol
LogP0.48
Rot. Bonds8

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

methyl 2-[5-chloro-4-[3-(ethylamino)propylamino]-6-oxopyridazin-1-yl]acetate (PubChem CID 114444116) has the molecular formula C12H19ClN4O3 and a molecular weight of 302.76 g/mol. Its IUPAC name is methyl 2-[5-chloro-4-[3-(ethylamino)propylamino]-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-chloro-4-[3-(ethylamino)propylamino]-6-oxopyridazin-1-yl]acetate
PubChem CID114444116
Molecular FormulaC12H19ClN4O3
Molecular Weight302.76 g/mol
Exact Mass302.11
IUPAC Namemethyl 2-[5-chloro-4-[3-(ethylamino)propylamino]-6-oxopyridazin-1-yl]acetate
SMILESCCNCCCNc1cnn(CC(=O)OC)c(=O)c1Cl
InChIInChI=1S/C12H19ClN4O3/c1-3-14-5-4-6-15-9-7-16-17(8-10(18)20-2)12(19)11(9)13/h7,14-15H,3-6,8H2,1-2H3
InChIKeyDYYUJQOAYKNGES-UHFFFAOYSA-N
XLogP0.48
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[5-chloro-4-(4-hydroxypentylamino)-6-oxopyridazin-1-yl]acetate
CID 106136759
methyl 2-[5-chloro-4-[3-(2-hydroxyethoxy)propylamino]-6-oxopyridazin-1-yl]acetate
CID 106311103
methyl 2-[5-chloro-4-[2-[ethyl(methyl)amino]ethylamino]-6-oxopyridazin-1-yl]acetate
CID 114437296
methyl 2-[5-chloro-6-oxo-4-(pent-3-ynylamino)pyridazin-1-yl]acetate
CID 114443475
4-chloro-2-[2-(dimethylamino)ethyl]-5-[3-(ethylamino)propylamino]pyridazin-3-one
CID 114444114
methyl 2-[4-(but-2-ynylamino)-5-chloro-6-oxopyridazin-1-yl]acetate
CID 114441921
methyl 2-[5-chloro-6-oxo-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pyridazin-1-yl]acetate
CID 114438844
methyl 2-[5-chloro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-6-oxopyridazin-1-yl]acetate
CID 106403887
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-6-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)pyridazin-1-yl]acetate
CID 114434210
methyl 2-[5-chloro-4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-6-oxopyridazin-1-yl]acetate
CID 114435611
methyl 2-[5-chloro-4-[(3-methylcyclopentyl)methylamino]-6-oxopyridazin-1-yl]acetate
CID 107413789

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-chloro-4-[3-(ethylamino)propylamino]-6-oxopyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[5-chloro-4-[3-(ethylamino)propylamino]-6-oxopyridazin-1-yl]acetate (CID 114444116) is methyl 2-[5-chloro-4-[3-(ethylamino)propylamino]-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-chloro-4-[3-(ethylamino)propylamino]-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-chloro-4-[3-(ethylamino)propylamino]-6-oxopyridazin-1-yl]acetate is CCNCCCNc1cnn(CC(=O)OC)c(=O)c1Cl.
What is the InChIKey of methyl 2-[5-chloro-4-[3-(ethylamino)propylamino]-6-oxopyridazin-1-yl]acetate?
The InChIKey is DYYUJQOAYKNGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4O3/c1-3-14-5-4-6-15-9-7-16-17(8-10(18)20-2)12(19)11(9)13/h7,14-15H,3-6,8H2,1-2H3.
What are the key properties of methyl 2-[5-chloro-4-[3-(ethylamino)propylamino]-6-oxopyridazin-1-yl]acetate?
methyl 2-[5-chloro-4-[3-(ethylamino)propylamino]-6-oxopyridazin-1-yl]acetate has a molecular weight of 302.76 g/mol, XLogP of 0.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-chloro-4-[3-(ethylamino)propylamino]-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 114444116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).