ethyl 4-[2,4-dioxo-1,3-bis(prop-2-enyl)pyrimidin-5-yl]benzoate

C19H20N2O4 — CID 146163987

IUPACethyl 4-[2,4-dioxo-1,3-bis(prop-2-enyl)pyrimidin-5-yl]benzoate
SMILESC=CCn1cc(-c2ccc(C(=O)OCC)cc2)c(=O)n(CC=C)c1=O
InChIInChI=1S/C19H20N2O4/c1-4-11-20-13-16(17(22)21(12-5-2)19(20)24)14-7-9-15(10-8-14)18(23)25-6-3/h4-5,7-10,13H,1-2,6,11-12H2,3H3
InChIKeyIYIGIPNNEWUBIN-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.23
Rot. Bonds7

About ethyl 4-[2,4-dioxo-1,3-bis(prop-2-enyl)pyrimidin-5-yl]benzoate

ethyl 4-[2,4-dioxo-1,3-bis(prop-2-enyl)pyrimidin-5-yl]benzoate (PubChem CID 146163987) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is ethyl 4-[2,4-dioxo-1,3-bis(prop-2-enyl)pyrimidin-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2,4-dioxo-1,3-bis(prop-2-enyl)pyrimidin-5-yl]benzoate
PubChem CID146163987
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Nameethyl 4-[2,4-dioxo-1,3-bis(prop-2-enyl)pyrimidin-5-yl]benzoate
SMILESC=CCn1cc(-c2ccc(C(=O)OCC)cc2)c(=O)n(CC=C)c1=O
InChIInChI=1S/C19H20N2O4/c1-4-11-20-13-16(17(22)21(12-5-2)19(20)24)14-7-9-15(10-8-14)18(23)25-6-3/h4-5,7-10,13H,1-2,6,11-12H2,3H3
InChIKeyIYIGIPNNEWUBIN-UHFFFAOYSA-N
XLogP2.23
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[2,4-dioxo-1,3-bis(prop-2-enyl)pyrimidin-5-yl]benzoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2,4-dioxo-1,3-bis(prop-2-enyl)pyrimidin-5-yl]benzoate?
The IUPAC name of ethyl 4-[2,4-dioxo-1,3-bis(prop-2-enyl)pyrimidin-5-yl]benzoate (CID 146163987) is ethyl 4-[2,4-dioxo-1,3-bis(prop-2-enyl)pyrimidin-5-yl]benzoate.
What is the SMILES notation for ethyl 4-[2,4-dioxo-1,3-bis(prop-2-enyl)pyrimidin-5-yl]benzoate?
The canonical SMILES for ethyl 4-[2,4-dioxo-1,3-bis(prop-2-enyl)pyrimidin-5-yl]benzoate is C=CCn1cc(-c2ccc(C(=O)OCC)cc2)c(=O)n(CC=C)c1=O.
What is the InChIKey of ethyl 4-[2,4-dioxo-1,3-bis(prop-2-enyl)pyrimidin-5-yl]benzoate?
The InChIKey is IYIGIPNNEWUBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-4-11-20-13-16(17(22)21(12-5-2)19(20)24)14-7-9-15(10-8-14)18(23)25-6-3/h4-5,7-10,13H,1-2,6,11-12H2,3H3.
What are the key properties of ethyl 4-[2,4-dioxo-1,3-bis(prop-2-enyl)pyrimidin-5-yl]benzoate?
ethyl 4-[2,4-dioxo-1,3-bis(prop-2-enyl)pyrimidin-5-yl]benzoate has a molecular weight of 340.38 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2,4-dioxo-1,3-bis(prop-2-enyl)pyrimidin-5-yl]benzoate is sourced from PubChem (CID 146163987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).