diethyl (Z)-2-[3-[(E)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]-5-methyl-2,4-dioxopyrimidin-1-yl]but-2-enedioate

C21H26N2O10 — CID 6382533

IUPACdiethyl (Z)-2-[3-[(E)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]-5-methyl-2,4-dioxopyrimidin-1-yl]but-2-enedioate
SMILESCCOC(=O)/C=C(/C(=O)OCC)n1cc(C)c(=O)n(/C(=C/C(=O)OCC)C(=O)OCC)c1=O
InChIInChI=1S/C21H26N2O10/c1-6-30-16(24)10-14(19(27)32-8-3)22-12-13(5)18(26)23(21(22)29)15(20(28)33-9-4)11-17(25)31-7-2/h10-12H,6-9H2,1-5H3/b14-10-,15-11+
InChIKeyRZNBOHOZOJPOSW-YCRUPXPOSA-N
MW466.44 g/mol
LogP0.25
Rot. Bonds10

About diethyl (Z)-2-[3-[(E)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]-5-methyl-2,4-dioxopyrimidin-1-yl]but-2-enedioate

diethyl (Z)-2-[3-[(E)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]-5-methyl-2,4-dioxopyrimidin-1-yl]but-2-enedioate (PubChem CID 6382533) has the molecular formula C21H26N2O10 and a molecular weight of 466.44 g/mol. Its IUPAC name is diethyl (Z)-2-[3-[(E)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]-5-methyl-2,4-dioxopyrimidin-1-yl]but-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-[3-[(E)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]-5-methyl-2,4-dioxopyrimidin-1-yl]but-2-enedioate
PubChem CID6382533
Molecular FormulaC21H26N2O10
Molecular Weight466.44 g/mol
Exact Mass466.16
IUPAC Namediethyl (Z)-2-[3-[(E)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]-5-methyl-2,4-dioxopyrimidin-1-yl]but-2-enedioate
SMILESCCOC(=O)/C=C(/C(=O)OCC)n1cc(C)c(=O)n(/C(=C/C(=O)OCC)C(=O)OCC)c1=O
InChIInChI=1S/C21H26N2O10/c1-6-30-16(24)10-14(19(27)32-8-3)22-12-13(5)18(26)23(21(22)29)15(20(28)33-9-4)11-17(25)31-7-2/h10-12H,6-9H2,1-5H3/b14-10-,15-11+
InChIKeyRZNBOHOZOJPOSW-YCRUPXPOSA-N
XLogP0.25
TPSA149.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.44
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-2-[3-[(E)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]-5-methyl-2,4-dioxopyrimidin-1-yl]but-2-enedioate?
The IUPAC name of diethyl (Z)-2-[3-[(E)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]-5-methyl-2,4-dioxopyrimidin-1-yl]but-2-enedioate (CID 6382533) is diethyl (Z)-2-[3-[(E)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]-5-methyl-2,4-dioxopyrimidin-1-yl]but-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-[3-[(E)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]-5-methyl-2,4-dioxopyrimidin-1-yl]but-2-enedioate?
The canonical SMILES for diethyl (Z)-2-[3-[(E)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]-5-methyl-2,4-dioxopyrimidin-1-yl]but-2-enedioate is CCOC(=O)/C=C(/C(=O)OCC)n1cc(C)c(=O)n(/C(=C/C(=O)OCC)C(=O)OCC)c1=O.
What is the InChIKey of diethyl (Z)-2-[3-[(E)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]-5-methyl-2,4-dioxopyrimidin-1-yl]but-2-enedioate?
The InChIKey is RZNBOHOZOJPOSW-YCRUPXPOSA-N. The full InChI is InChI=1S/C21H26N2O10/c1-6-30-16(24)10-14(19(27)32-8-3)22-12-13(5)18(26)23(21(22)29)15(20(28)33-9-4)11-17(25)31-7-2/h10-12H,6-9H2,1-5H3/b14-10-,15-11+.
What are the key properties of diethyl (Z)-2-[3-[(E)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]-5-methyl-2,4-dioxopyrimidin-1-yl]but-2-enedioate?
diethyl (Z)-2-[3-[(E)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]-5-methyl-2,4-dioxopyrimidin-1-yl]but-2-enedioate has a molecular weight of 466.44 g/mol, XLogP of 0.25, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2-[3-[(E)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]-5-methyl-2,4-dioxopyrimidin-1-yl]but-2-enedioate is sourced from PubChem (CID 6382533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).