ethyl 3-(6-oxo-4-pyrimidin-2-ylpyridazin-1-yl)propanoate

C13H14N4O3 — CID 156807966

IUPACethyl 3-(6-oxo-4-pyrimidin-2-ylpyridazin-1-yl)propanoate
SMILESCCOC(=O)CCn1ncc(-c2ncccn2)cc1=O
InChIInChI=1S/C13H14N4O3/c1-2-20-12(19)4-7-17-11(18)8-10(9-16-17)13-14-5-3-6-15-13/h3,5-6,8-9H,2,4,7H2,1H3
InChIKeyZQGQWPZZKXBZOW-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.65
Rot. Bonds5

About ethyl 3-(6-oxo-4-pyrimidin-2-ylpyridazin-1-yl)propanoate

ethyl 3-(6-oxo-4-pyrimidin-2-ylpyridazin-1-yl)propanoate (PubChem CID 156807966) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is ethyl 3-(6-oxo-4-pyrimidin-2-ylpyridazin-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(6-oxo-4-pyrimidin-2-ylpyridazin-1-yl)propanoate
PubChem CID156807966
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Nameethyl 3-(6-oxo-4-pyrimidin-2-ylpyridazin-1-yl)propanoate
SMILESCCOC(=O)CCn1ncc(-c2ncccn2)cc1=O
InChIInChI=1S/C13H14N4O3/c1-2-20-12(19)4-7-17-11(18)8-10(9-16-17)13-14-5-3-6-15-13/h3,5-6,8-9H,2,4,7H2,1H3
InChIKeyZQGQWPZZKXBZOW-UHFFFAOYSA-N
XLogP0.65
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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ethyl 3-(benzotriazol-2-yl)propanoate
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ethyl 3-(6-oxopyrimidin-1-yl)propanoate
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3-[4-(2-aminoethoxy)-6-oxopyridazin-1-yl]-N,N-dimethylpropanamide
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-oxo-4-pyrimidin-2-ylpyridazin-1-yl)propanoate?
The IUPAC name of ethyl 3-(6-oxo-4-pyrimidin-2-ylpyridazin-1-yl)propanoate (CID 156807966) is ethyl 3-(6-oxo-4-pyrimidin-2-ylpyridazin-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(6-oxo-4-pyrimidin-2-ylpyridazin-1-yl)propanoate?
The canonical SMILES for ethyl 3-(6-oxo-4-pyrimidin-2-ylpyridazin-1-yl)propanoate is CCOC(=O)CCn1ncc(-c2ncccn2)cc1=O.
What is the InChIKey of ethyl 3-(6-oxo-4-pyrimidin-2-ylpyridazin-1-yl)propanoate?
The InChIKey is ZQGQWPZZKXBZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-2-20-12(19)4-7-17-11(18)8-10(9-16-17)13-14-5-3-6-15-13/h3,5-6,8-9H,2,4,7H2,1H3.
What are the key properties of ethyl 3-(6-oxo-4-pyrimidin-2-ylpyridazin-1-yl)propanoate?
ethyl 3-(6-oxo-4-pyrimidin-2-ylpyridazin-1-yl)propanoate has a molecular weight of 274.28 g/mol, XLogP of 0.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-oxo-4-pyrimidin-2-ylpyridazin-1-yl)propanoate is sourced from PubChem (CID 156807966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).