4-O-tert-butyl 1-O-(2,4-dioxo-1H-pyrimidin-5-yl) (E)-but-2-enedioate

C12H14N2O6 — CID 122466907

IUPAC4-O-tert-butyl 1-O-(2,4-dioxo-1H-pyrimidin-5-yl) (E)-but-2-enedioate
SMILESCC(C)(C)OC(=O)/C=C/C(=O)Oc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C12H14N2O6/c1-12(2,3)20-9(16)5-4-8(15)19-7-6-13-11(18)14-10(7)17/h4-6H,1-3H3,(H2,13,14,17,18)/b5-4+
InChIKeyDRVAFGIJBHOTOO-SNAWJCMRSA-N
MW282.25 g/mol
LogP-0.13
Rot. Bonds3

About 4-O-tert-butyl 1-O-(2,4-dioxo-1H-pyrimidin-5-yl) (E)-but-2-enedioate

4-O-tert-butyl 1-O-(2,4-dioxo-1H-pyrimidin-5-yl) (E)-but-2-enedioate (PubChem CID 122466907) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-(2,4-dioxo-1H-pyrimidin-5-yl) (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-(2,4-dioxo-1H-pyrimidin-5-yl) (E)-but-2-enedioate
PubChem CID122466907
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name4-O-tert-butyl 1-O-(2,4-dioxo-1H-pyrimidin-5-yl) (E)-but-2-enedioate
SMILESCC(C)(C)OC(=O)/C=C/C(=O)Oc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C12H14N2O6/c1-12(2,3)20-9(16)5-4-8(15)19-7-6-13-11(18)14-10(7)17/h4-6H,1-3H3,(H2,13,14,17,18)/b5-4+
InChIKeyDRVAFGIJBHOTOO-SNAWJCMRSA-N
XLogP-0.13
TPSA118.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
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 4-O-tert-butyl 1-O-(2,4-dioxo-1H-pyrimidin-5-yl) (E)-but-2-enedioate?
The IUPAC name of 4-O-tert-butyl 1-O-(2,4-dioxo-1H-pyrimidin-5-yl) (E)-but-2-enedioate (CID 122466907) is 4-O-tert-butyl 1-O-(2,4-dioxo-1H-pyrimidin-5-yl) (E)-but-2-enedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-(2,4-dioxo-1H-pyrimidin-5-yl) (E)-but-2-enedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-(2,4-dioxo-1H-pyrimidin-5-yl) (E)-but-2-enedioate is CC(C)(C)OC(=O)/C=C/C(=O)Oc1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of 4-O-tert-butyl 1-O-(2,4-dioxo-1H-pyrimidin-5-yl) (E)-but-2-enedioate?
The InChIKey is DRVAFGIJBHOTOO-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-12(2,3)20-9(16)5-4-8(15)19-7-6-13-11(18)14-10(7)17/h4-6H,1-3H3,(H2,13,14,17,18)/b5-4+.
What are the key properties of 4-O-tert-butyl 1-O-(2,4-dioxo-1H-pyrimidin-5-yl) (E)-but-2-enedioate?
4-O-tert-butyl 1-O-(2,4-dioxo-1H-pyrimidin-5-yl) (E)-but-2-enedioate has a molecular weight of 282.25 g/mol, XLogP of -0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-(2,4-dioxo-1H-pyrimidin-5-yl) (E)-but-2-enedioate is sourced from PubChem (CID 122466907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).