3-[(2-methyl-4-oxopyrimido[1,2-b]pyridazin-7-yl)amino]propanoic acid

C11H12N4O3 — CID 82086752

IUPAC3-[(2-methyl-4-oxopyrimido[1,2-b]pyridazin-7-yl)amino]propanoic acid
SMILESCc1cc(=O)n2nc(NCCC(=O)O)ccc2n1
InChIInChI=1S/C11H12N4O3/c1-7-6-10(16)15-9(13-7)3-2-8(14-15)12-5-4-11(17)18/h2-3,6H,4-5H2,1H3,(H,12,14)(H,17,18)
InChIKeyQLBUMEWDXFLVCW-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.28
Rot. Bonds4

About 3-[(2-methyl-4-oxopyrimido[1,2-b]pyridazin-7-yl)amino]propanoic acid

3-[(2-methyl-4-oxopyrimido[1,2-b]pyridazin-7-yl)amino]propanoic acid (PubChem CID 82086752) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is 3-[(2-methyl-4-oxopyrimido[1,2-b]pyridazin-7-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2-methyl-4-oxopyrimido[1,2-b]pyridazin-7-yl)amino]propanoic acid
PubChem CID82086752
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name3-[(2-methyl-4-oxopyrimido[1,2-b]pyridazin-7-yl)amino]propanoic acid
SMILESCc1cc(=O)n2nc(NCCC(=O)O)ccc2n1
InChIInChI=1S/C11H12N4O3/c1-7-6-10(16)15-9(13-7)3-2-8(14-15)12-5-4-11(17)18/h2-3,6H,4-5H2,1H3,(H,12,14)(H,17,18)
InChIKeyQLBUMEWDXFLVCW-UHFFFAOYSA-N
XLogP0.28
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-4-oxopyrimido[1,2-b]pyridazin-7-yl)amino]propanoic acid?
The IUPAC name of 3-[(2-methyl-4-oxopyrimido[1,2-b]pyridazin-7-yl)amino]propanoic acid (CID 82086752) is 3-[(2-methyl-4-oxopyrimido[1,2-b]pyridazin-7-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(2-methyl-4-oxopyrimido[1,2-b]pyridazin-7-yl)amino]propanoic acid?
The canonical SMILES for 3-[(2-methyl-4-oxopyrimido[1,2-b]pyridazin-7-yl)amino]propanoic acid is Cc1cc(=O)n2nc(NCCC(=O)O)ccc2n1.
What is the InChIKey of 3-[(2-methyl-4-oxopyrimido[1,2-b]pyridazin-7-yl)amino]propanoic acid?
The InChIKey is QLBUMEWDXFLVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-7-6-10(16)15-9(13-7)3-2-8(14-15)12-5-4-11(17)18/h2-3,6H,4-5H2,1H3,(H,12,14)(H,17,18).
What are the key properties of 3-[(2-methyl-4-oxopyrimido[1,2-b]pyridazin-7-yl)amino]propanoic acid?
3-[(2-methyl-4-oxopyrimido[1,2-b]pyridazin-7-yl)amino]propanoic acid has a molecular weight of 248.24 g/mol, XLogP of 0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-4-oxopyrimido[1,2-b]pyridazin-7-yl)amino]propanoic acid is sourced from PubChem (CID 82086752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).