tert-butyl 2-(5-oxofuro[3,4-d]pyrimidin-7-ylidene)acetate

C12H12N2O4 — CID 123582450

IUPACtert-butyl 2-(5-oxofuro[3,4-d]pyrimidin-7-ylidene)acetate
SMILESCC(C)(C)OC(=O)C=C1OC(=O)c2cncnc21
InChIInChI=1S/C12H12N2O4/c1-12(2,3)18-9(15)4-8-10-7(11(16)17-8)5-13-6-14-10/h4-6H,1-3H3
InChIKeyURJSHFYIZLDUPA-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.33
Rot. Bonds1

About tert-butyl 2-(5-oxofuro[3,4-d]pyrimidin-7-ylidene)acetate

tert-butyl 2-(5-oxofuro[3,4-d]pyrimidin-7-ylidene)acetate (PubChem CID 123582450) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is tert-butyl 2-(5-oxofuro[3,4-d]pyrimidin-7-ylidene)acetate.

Molecular Properties

Compound Nametert-butyl 2-(5-oxofuro[3,4-d]pyrimidin-7-ylidene)acetate
PubChem CID123582450
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Nametert-butyl 2-(5-oxofuro[3,4-d]pyrimidin-7-ylidene)acetate
SMILESCC(C)(C)OC(=O)C=C1OC(=O)c2cncnc21
InChIInChI=1S/C12H12N2O4/c1-12(2,3)18-9(15)4-8-10-7(11(16)17-8)5-13-6-14-10/h4-6H,1-3H3
InChIKeyURJSHFYIZLDUPA-UHFFFAOYSA-N
XLogP1.33
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.33
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 2-(5-oxofuro[3,4-d]pyrimidin-7-ylidene)acetate?
The IUPAC name of tert-butyl 2-(5-oxofuro[3,4-d]pyrimidin-7-ylidene)acetate (CID 123582450) is tert-butyl 2-(5-oxofuro[3,4-d]pyrimidin-7-ylidene)acetate.
What is the SMILES notation for tert-butyl 2-(5-oxofuro[3,4-d]pyrimidin-7-ylidene)acetate?
The canonical SMILES for tert-butyl 2-(5-oxofuro[3,4-d]pyrimidin-7-ylidene)acetate is CC(C)(C)OC(=O)C=C1OC(=O)c2cncnc21.
What is the InChIKey of tert-butyl 2-(5-oxofuro[3,4-d]pyrimidin-7-ylidene)acetate?
The InChIKey is URJSHFYIZLDUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-12(2,3)18-9(15)4-8-10-7(11(16)17-8)5-13-6-14-10/h4-6H,1-3H3.
What are the key properties of tert-butyl 2-(5-oxofuro[3,4-d]pyrimidin-7-ylidene)acetate?
tert-butyl 2-(5-oxofuro[3,4-d]pyrimidin-7-ylidene)acetate has a molecular weight of 248.24 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-oxofuro[3,4-d]pyrimidin-7-ylidene)acetate is sourced from PubChem (CID 123582450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).