methyl (Z)-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoate

C14H21N3O4 — CID 114393968

IUPACmethyl (Z)-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoate
SMILESCOCCN(C)c1cnn(C/C=C(/C)C(=O)OC)c(=O)c1
InChIInChI=1S/C14H21N3O4/c1-11(14(19)21-4)5-6-17-13(18)9-12(10-15-17)16(2)7-8-20-3/h5,9-10H,6-8H2,1-4H3/b11-5-
InChIKeyVTWXCYNPLIFOCQ-WZUFQYTHSA-N
MW295.34 g/mol
LogP0.45
Rot. Bonds7

About methyl (Z)-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoate

methyl (Z)-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoate (PubChem CID 114393968) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is methyl (Z)-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoate
PubChem CID114393968
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Namemethyl (Z)-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoate
SMILESCOCCN(C)c1cnn(C/C=C(/C)C(=O)OC)c(=O)c1
InChIInChI=1S/C14H21N3O4/c1-11(14(19)21-4)5-6-17-13(18)9-12(10-15-17)16(2)7-8-20-3/h5,9-10H,6-8H2,1-4H3/b11-5-
InChIKeyVTWXCYNPLIFOCQ-WZUFQYTHSA-N
XLogP0.45
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoate?
The IUPAC name of methyl (Z)-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoate (CID 114393968) is methyl (Z)-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoate is COCCN(C)c1cnn(C/C=C(/C)C(=O)OC)c(=O)c1.
What is the InChIKey of methyl (Z)-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoate?
The InChIKey is VTWXCYNPLIFOCQ-WZUFQYTHSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-11(14(19)21-4)5-6-17-13(18)9-12(10-15-17)16(2)7-8-20-3/h5,9-10H,6-8H2,1-4H3/b11-5-.
What are the key properties of methyl (Z)-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoate?
methyl (Z)-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoate has a molecular weight of 295.34 g/mol, XLogP of 0.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 114393968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).