ethyl 4-methoxy-5-(4-methoxypyrimidin-5-yl)-3-oxopent-4-enoate

C13H16N2O5 — CID 70607491

IUPACethyl 4-methoxy-5-(4-methoxypyrimidin-5-yl)-3-oxopent-4-enoate
SMILESCCOC(=O)CC(=O)C(=Cc1cncnc1OC)OC
InChIInChI=1S/C13H16N2O5/c1-4-20-12(17)6-10(16)11(18-2)5-9-7-14-8-15-13(9)19-3/h5,7-8H,4,6H2,1-3H3
InChIKeyBYBGEGZLCJVCSP-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.99
Rot. Bonds7

About ethyl 4-methoxy-5-(4-methoxypyrimidin-5-yl)-3-oxopent-4-enoate

ethyl 4-methoxy-5-(4-methoxypyrimidin-5-yl)-3-oxopent-4-enoate (PubChem CID 70607491) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is ethyl 4-methoxy-5-(4-methoxypyrimidin-5-yl)-3-oxopent-4-enoate.

Molecular Properties

Compound Nameethyl 4-methoxy-5-(4-methoxypyrimidin-5-yl)-3-oxopent-4-enoate
PubChem CID70607491
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Nameethyl 4-methoxy-5-(4-methoxypyrimidin-5-yl)-3-oxopent-4-enoate
SMILESCCOC(=O)CC(=O)C(=Cc1cncnc1OC)OC
InChIInChI=1S/C13H16N2O5/c1-4-20-12(17)6-10(16)11(18-2)5-9-7-14-8-15-13(9)19-3/h5,7-8H,4,6H2,1-3H3
InChIKeyBYBGEGZLCJVCSP-UHFFFAOYSA-N
XLogP0.99
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methoxy-5-(4-methoxypyrimidin-5-yl)-3-oxopent-4-enoate?
The IUPAC name of ethyl 4-methoxy-5-(4-methoxypyrimidin-5-yl)-3-oxopent-4-enoate (CID 70607491) is ethyl 4-methoxy-5-(4-methoxypyrimidin-5-yl)-3-oxopent-4-enoate.
What is the SMILES notation for ethyl 4-methoxy-5-(4-methoxypyrimidin-5-yl)-3-oxopent-4-enoate?
The canonical SMILES for ethyl 4-methoxy-5-(4-methoxypyrimidin-5-yl)-3-oxopent-4-enoate is CCOC(=O)CC(=O)C(=Cc1cncnc1OC)OC.
What is the InChIKey of ethyl 4-methoxy-5-(4-methoxypyrimidin-5-yl)-3-oxopent-4-enoate?
The InChIKey is BYBGEGZLCJVCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-4-20-12(17)6-10(16)11(18-2)5-9-7-14-8-15-13(9)19-3/h5,7-8H,4,6H2,1-3H3.
What are the key properties of ethyl 4-methoxy-5-(4-methoxypyrimidin-5-yl)-3-oxopent-4-enoate?
ethyl 4-methoxy-5-(4-methoxypyrimidin-5-yl)-3-oxopent-4-enoate has a molecular weight of 280.28 g/mol, XLogP of 0.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methoxy-5-(4-methoxypyrimidin-5-yl)-3-oxopent-4-enoate is sourced from PubChem (CID 70607491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).