methyl 2-ethyl-4-(5-ethyl-2,4-dioxopyrimidin-1-yl)but-2-enoate

C13H18N2O4 — CID 79034306

IUPACmethyl 2-ethyl-4-(5-ethyl-2,4-dioxopyrimidin-1-yl)but-2-enoate
SMILESCCC(=CCn1cc(CC)c(=O)[nH]c1=O)C(=O)OC
InChIInChI=1S/C13H18N2O4/c1-4-9(12(17)19-3)6-7-15-8-10(5-2)11(16)14-13(15)18/h6,8H,4-5,7H2,1-3H3,(H,14,16,18)
InChIKeySMKIPRDJKYRUES-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.61
Rot. Bonds5

About methyl 2-ethyl-4-(5-ethyl-2,4-dioxopyrimidin-1-yl)but-2-enoate

methyl 2-ethyl-4-(5-ethyl-2,4-dioxopyrimidin-1-yl)but-2-enoate (PubChem CID 79034306) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is methyl 2-ethyl-4-(5-ethyl-2,4-dioxopyrimidin-1-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-(5-ethyl-2,4-dioxopyrimidin-1-yl)but-2-enoate
PubChem CID79034306
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Namemethyl 2-ethyl-4-(5-ethyl-2,4-dioxopyrimidin-1-yl)but-2-enoate
SMILESCCC(=CCn1cc(CC)c(=O)[nH]c1=O)C(=O)OC
InChIInChI=1S/C13H18N2O4/c1-4-9(12(17)19-3)6-7-15-8-10(5-2)11(16)14-13(15)18/h6,8H,4-5,7H2,1-3H3,(H,14,16,18)
InChIKeySMKIPRDJKYRUES-UHFFFAOYSA-N
XLogP0.61
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-(5-ethyl-2,4-dioxopyrimidin-1-yl)but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-(5-ethyl-2,4-dioxopyrimidin-1-yl)but-2-enoate (CID 79034306) is methyl 2-ethyl-4-(5-ethyl-2,4-dioxopyrimidin-1-yl)but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-(5-ethyl-2,4-dioxopyrimidin-1-yl)but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-(5-ethyl-2,4-dioxopyrimidin-1-yl)but-2-enoate is CCC(=CCn1cc(CC)c(=O)[nH]c1=O)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-(5-ethyl-2,4-dioxopyrimidin-1-yl)but-2-enoate?
The InChIKey is SMKIPRDJKYRUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-4-9(12(17)19-3)6-7-15-8-10(5-2)11(16)14-13(15)18/h6,8H,4-5,7H2,1-3H3,(H,14,16,18).
What are the key properties of methyl 2-ethyl-4-(5-ethyl-2,4-dioxopyrimidin-1-yl)but-2-enoate?
methyl 2-ethyl-4-(5-ethyl-2,4-dioxopyrimidin-1-yl)but-2-enoate has a molecular weight of 266.30 g/mol, XLogP of 0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-(5-ethyl-2,4-dioxopyrimidin-1-yl)but-2-enoate is sourced from PubChem (CID 79034306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).