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

C11H17ClN4O3 — CID 114447027

IUPACmethyl 2-[4-[3-aminopropyl(methyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(N(C)CCCN)c(Cl)c1=O
InChIInChI=1S/C11H17ClN4O3/c1-15(5-3-4-13)8-6-14-16(7-9(17)19-2)11(18)10(8)12/h6H,3-5,7,13H2,1-2H3
InChIKeyQXRFEHWLQNETRE-UHFFFAOYSA-N
MW288.74 g/mol
LogP-0.15
Rot. Bonds6

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

methyl 2-[4-[3-aminopropyl(methyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate (PubChem CID 114447027) has the molecular formula C11H17ClN4O3 and a molecular weight of 288.74 g/mol. Its IUPAC name is methyl 2-[4-[3-aminopropyl(methyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-aminopropyl(methyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate
PubChem CID114447027
Molecular FormulaC11H17ClN4O3
Molecular Weight288.74 g/mol
Exact Mass288.10
IUPAC Namemethyl 2-[4-[3-aminopropyl(methyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(N(C)CCCN)c(Cl)c1=O
InChIInChI=1S/C11H17ClN4O3/c1-15(5-3-4-13)8-6-14-16(7-9(17)19-2)11(18)10(8)12/h6H,3-5,7,13H2,1-2H3
InChIKeyQXRFEHWLQNETRE-UHFFFAOYSA-N
XLogP-0.15
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.74
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[4-[(2-amino-1-cyclopropylethyl)-methylamino]-5-chloro-6-oxopyridazin-1-yl]acetate
CID 114447326
5-[2-aminoethyl(methyl)amino]-4-chloro-2-propylpyridazin-3-one
CID 114444669
methyl 2-[4-[azetidin-3-yl(ethyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate
CID 114446007
methyl 2-[5-chloro-4-[2-[ethyl(methyl)amino]ethylamino]-6-oxopyridazin-1-yl]acetate
CID 114437296
methyl 2-[5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxopyridazin-1-yl]acetate
CID 107851333
methyl 2-[4-[(1-amino-4-methylpentan-2-yl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate
CID 114445256
methyl 2-[5-chloro-4-(1-methylsulfanylpropan-2-ylamino)-6-oxopyridazin-1-yl]acetate
CID 114442161
methyl 2-[5-chloro-4-(4-hydroxypentan-2-ylamino)-6-oxopyridazin-1-yl]acetate
CID 114441350
methyl 2-[4-chloro-5-(hydroxymethyl)-6-oxopyridazin-1-yl]acetate
CID 162727923
5-[2-aminoethyl(methyl)amino]-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114444670
methyl 2-[4-(but-2-ynylamino)-5-chloro-6-oxopyridazin-1-yl]acetate
CID 114441921
methyl 2-[5-chloro-4-[3-(ethylamino)propylamino]-6-oxopyridazin-1-yl]acetate
CID 114444116

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-aminopropyl(methyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[3-aminopropyl(methyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate (CID 114447027) is methyl 2-[4-[3-aminopropyl(methyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[3-aminopropyl(methyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[3-aminopropyl(methyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate is COC(=O)Cn1ncc(N(C)CCCN)c(Cl)c1=O.
What is the InChIKey of methyl 2-[4-[3-aminopropyl(methyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate?
The InChIKey is QXRFEHWLQNETRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN4O3/c1-15(5-3-4-13)8-6-14-16(7-9(17)19-2)11(18)10(8)12/h6H,3-5,7,13H2,1-2H3.
What are the key properties of methyl 2-[4-[3-aminopropyl(methyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate?
methyl 2-[4-[3-aminopropyl(methyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate has a molecular weight of 288.74 g/mol, XLogP of -0.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-aminopropyl(methyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 114447027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).