ethyl 2-[5-cyano-2-[1-cyano-2-(furan-2-yl)ethenyl]-6-oxo-1H-pyrimidin-4-yl]acetate

C16H12N4O4 — CID 135503432

IUPACethyl 2-[5-cyano-2-[1-cyano-2-(furan-2-yl)ethenyl]-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCCOC(=O)Cc1nc(C(C#N)=Cc2ccco2)[nH]c(=O)c1C#N
InChIInChI=1S/C16H12N4O4/c1-2-23-14(21)7-13-12(9-18)16(22)20-15(19-13)10(8-17)6-11-4-3-5-24-11/h3-6H,2,7H2,1H3,(H,19,20,22)
InChIKeyOQJVIXHCPDRPPS-UHFFFAOYSA-N
MW324.30 g/mol
LogP1.40
Rot. Bonds5

About ethyl 2-[5-cyano-2-[1-cyano-2-(furan-2-yl)ethenyl]-6-oxo-1H-pyrimidin-4-yl]acetate

ethyl 2-[5-cyano-2-[1-cyano-2-(furan-2-yl)ethenyl]-6-oxo-1H-pyrimidin-4-yl]acetate (PubChem CID 135503432) has the molecular formula C16H12N4O4 and a molecular weight of 324.30 g/mol. Its IUPAC name is ethyl 2-[5-cyano-2-[1-cyano-2-(furan-2-yl)ethenyl]-6-oxo-1H-pyrimidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-cyano-2-[1-cyano-2-(furan-2-yl)ethenyl]-6-oxo-1H-pyrimidin-4-yl]acetate
PubChem CID135503432
Molecular FormulaC16H12N4O4
Molecular Weight324.30 g/mol
Exact Mass324.09
IUPAC Nameethyl 2-[5-cyano-2-[1-cyano-2-(furan-2-yl)ethenyl]-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCCOC(=O)Cc1nc(C(C#N)=Cc2ccco2)[nH]c(=O)c1C#N
InChIInChI=1S/C16H12N4O4/c1-2-23-14(21)7-13-12(9-18)16(22)20-15(19-13)10(8-17)6-11-4-3-5-24-11/h3-6H,2,7H2,1H3,(H,19,20,22)
InChIKeyOQJVIXHCPDRPPS-UHFFFAOYSA-N
XLogP1.40
TPSA132.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-cyano-2-[1-cyano-2-(furan-2-yl)ethenyl]-6-oxo-1H-pyrimidin-4-yl]acetate?
The IUPAC name of ethyl 2-[5-cyano-2-[1-cyano-2-(furan-2-yl)ethenyl]-6-oxo-1H-pyrimidin-4-yl]acetate (CID 135503432) is ethyl 2-[5-cyano-2-[1-cyano-2-(furan-2-yl)ethenyl]-6-oxo-1H-pyrimidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[5-cyano-2-[1-cyano-2-(furan-2-yl)ethenyl]-6-oxo-1H-pyrimidin-4-yl]acetate?
The canonical SMILES for ethyl 2-[5-cyano-2-[1-cyano-2-(furan-2-yl)ethenyl]-6-oxo-1H-pyrimidin-4-yl]acetate is CCOC(=O)Cc1nc(C(C#N)=Cc2ccco2)[nH]c(=O)c1C#N.
What is the InChIKey of ethyl 2-[5-cyano-2-[1-cyano-2-(furan-2-yl)ethenyl]-6-oxo-1H-pyrimidin-4-yl]acetate?
The InChIKey is OQJVIXHCPDRPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O4/c1-2-23-14(21)7-13-12(9-18)16(22)20-15(19-13)10(8-17)6-11-4-3-5-24-11/h3-6H,2,7H2,1H3,(H,19,20,22).
What are the key properties of ethyl 2-[5-cyano-2-[1-cyano-2-(furan-2-yl)ethenyl]-6-oxo-1H-pyrimidin-4-yl]acetate?
ethyl 2-[5-cyano-2-[1-cyano-2-(furan-2-yl)ethenyl]-6-oxo-1H-pyrimidin-4-yl]acetate has a molecular weight of 324.30 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-cyano-2-[1-cyano-2-(furan-2-yl)ethenyl]-6-oxo-1H-pyrimidin-4-yl]acetate is sourced from PubChem (CID 135503432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).