4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid

C13H19N3O4 — CID 104920890

IUPAC4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid
SMILESCOCCN(C)c1cnn(CC(C)=CC(=O)O)c(=O)c1
InChIInChI=1S/C13H19N3O4/c1-10(6-13(18)19)9-16-12(17)7-11(8-14-16)15(2)4-5-20-3/h6-8H,4-5,9H2,1-3H3,(H,18,19)
InChIKeyZSIMEQYFCOPGIN-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.36
Rot. Bonds7

About 4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid

4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid (PubChem CID 104920890) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid
PubChem CID104920890
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid
SMILESCOCCN(C)c1cnn(CC(C)=CC(=O)O)c(=O)c1
InChIInChI=1S/C13H19N3O4/c1-10(6-13(18)19)9-16-12(17)7-11(8-14-16)15(2)4-5-20-3/h6-8H,4-5,9H2,1-3H3,(H,18,19)
InChIKeyZSIMEQYFCOPGIN-UHFFFAOYSA-N
XLogP0.36
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-Fluoro-2-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]acetic acid
CID 114393959
3-Methyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoic acid
CID 104920868
4-[4-(Dimethylamino)-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid
CID 104920873
3-Methyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid
CID 104920878
Methyl 2-methyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoate
CID 104920882
2-Methyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid
CID 104920883
2-Ethyl-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid
CID 104920889
4-[4-[Ethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid
CID 104920891
4-[4-(3-Methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid
CID 104920904
2-[4-[2-Methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]propanoic acid
CID 113579333
Ethyl 2-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]acetate
CID 113579334
3-[4-[2-Methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylpropanoic acid
CID 113579336

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid?
The IUPAC name of 4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid (CID 104920890) is 4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid?
The canonical SMILES for 4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid is COCCN(C)c1cnn(CC(C)=CC(=O)O)c(=O)c1.
What is the InChIKey of 4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid?
The InChIKey is ZSIMEQYFCOPGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-10(6-13(18)19)9-16-12(17)7-11(8-14-16)15(2)4-5-20-3/h6-8H,4-5,9H2,1-3H3,(H,18,19).
What are the key properties of 4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid?
4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid has a molecular weight of 281.31 g/mol, XLogP of 0.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid is sourced from PubChem (CID 104920890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).