tert-butyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-methylprop-2-enoate

C14H20N2O4 — CID 134863464

IUPACtert-butyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-methylprop-2-enoate
SMILESC/C(=C\c1cn(C)c(=O)n(C)c1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H20N2O4/c1-9(12(18)20-14(2,3)4)7-10-8-15(5)13(19)16(6)11(10)17/h7-8H,1-6H3/b9-7+
InChIKeyHJSBYAQJDVYTHP-VQHVLOKHSA-N
MW280.32 g/mol
LogP0.83
Rot. Bonds2

About tert-butyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-methylprop-2-enoate

tert-butyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-methylprop-2-enoate (PubChem CID 134863464) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is tert-butyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-methylprop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-methylprop-2-enoate
PubChem CID134863464
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Nametert-butyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-methylprop-2-enoate
SMILESC/C(=C\c1cn(C)c(=O)n(C)c1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H20N2O4/c1-9(12(18)20-14(2,3)4)7-10-8-15(5)13(19)16(6)11(10)17/h7-8H,1-6H3/b9-7+
InChIKeyHJSBYAQJDVYTHP-VQHVLOKHSA-N
XLogP0.83
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.83
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 tert-butyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-methylprop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-methylprop-2-enoate (CID 134863464) is tert-butyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-methylprop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-methylprop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-methylprop-2-enoate is C/C(=C\c1cn(C)c(=O)n(C)c1=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-methylprop-2-enoate?
The InChIKey is HJSBYAQJDVYTHP-VQHVLOKHSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-9(12(18)20-14(2,3)4)7-10-8-15(5)13(19)16(6)11(10)17/h7-8H,1-6H3/b9-7+.
What are the key properties of tert-butyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-methylprop-2-enoate?
tert-butyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-methylprop-2-enoate has a molecular weight of 280.32 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-methylprop-2-enoate is sourced from PubChem (CID 134863464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).