methyl 4-(3-ethyl-2,6-dioxopyrimidin-1-yl)-2-methylbut-2-enoate

C12H16N2O4 — CID 79013888

IUPACmethyl 4-(3-ethyl-2,6-dioxopyrimidin-1-yl)-2-methylbut-2-enoate
SMILESCCn1ccc(=O)n(CC=C(C)C(=O)OC)c1=O
InChIInChI=1S/C12H16N2O4/c1-4-13-7-6-10(15)14(12(13)17)8-5-9(2)11(16)18-3/h5-7H,4,8H2,1-3H3
InChIKeyBGBOBQXJIPLXSW-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.15
Rot. Bonds4

About methyl 4-(3-ethyl-2,6-dioxopyrimidin-1-yl)-2-methylbut-2-enoate

methyl 4-(3-ethyl-2,6-dioxopyrimidin-1-yl)-2-methylbut-2-enoate (PubChem CID 79013888) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 4-(3-ethyl-2,6-dioxopyrimidin-1-yl)-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(3-ethyl-2,6-dioxopyrimidin-1-yl)-2-methylbut-2-enoate
PubChem CID79013888
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Namemethyl 4-(3-ethyl-2,6-dioxopyrimidin-1-yl)-2-methylbut-2-enoate
SMILESCCn1ccc(=O)n(CC=C(C)C(=O)OC)c1=O
InChIInChI=1S/C12H16N2O4/c1-4-13-7-6-10(15)14(12(13)17)8-5-9(2)11(16)18-3/h5-7H,4,8H2,1-3H3
InChIKeyBGBOBQXJIPLXSW-UHFFFAOYSA-N
XLogP0.15
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-(3-ethyl-2,6-dioxopyrimidin-1-yl)-2-methylbut-2-enoate?
The IUPAC name of methyl 4-(3-ethyl-2,6-dioxopyrimidin-1-yl)-2-methylbut-2-enoate (CID 79013888) is methyl 4-(3-ethyl-2,6-dioxopyrimidin-1-yl)-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-(3-ethyl-2,6-dioxopyrimidin-1-yl)-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-(3-ethyl-2,6-dioxopyrimidin-1-yl)-2-methylbut-2-enoate is CCn1ccc(=O)n(CC=C(C)C(=O)OC)c1=O.
What is the InChIKey of methyl 4-(3-ethyl-2,6-dioxopyrimidin-1-yl)-2-methylbut-2-enoate?
The InChIKey is BGBOBQXJIPLXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-4-13-7-6-10(15)14(12(13)17)8-5-9(2)11(16)18-3/h5-7H,4,8H2,1-3H3.
What are the key properties of methyl 4-(3-ethyl-2,6-dioxopyrimidin-1-yl)-2-methylbut-2-enoate?
methyl 4-(3-ethyl-2,6-dioxopyrimidin-1-yl)-2-methylbut-2-enoate has a molecular weight of 252.27 g/mol, XLogP of 0.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-ethyl-2,6-dioxopyrimidin-1-yl)-2-methylbut-2-enoate is sourced from PubChem (CID 79013888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).