ethyl 2-(9,9-difluoro-2,4-dioxo-5,8-dihydro-1H-cyclohepta[d]pyrimidin-3-yl)acetate

C13H14F2N2O4 — CID 11716381

IUPACethyl 2-(9,9-difluoro-2,4-dioxo-5,8-dihydro-1H-cyclohepta[d]pyrimidin-3-yl)acetate
SMILESCCOC(=O)Cn1c(=O)[nH]c2c(c1=O)CC=CCC2(F)F
InChIInChI=1S/C13H14F2N2O4/c1-2-21-9(18)7-17-11(19)8-5-3-4-6-13(14,15)10(8)16-12(17)20/h3-4H,2,5-7H2,1H3,(H,16,20)
InChIKeyHFNLBTXGVJVSFU-UHFFFAOYSA-N
MW300.26 g/mol
LogP0.69
Rot. Bonds3

About ethyl 2-(9,9-difluoro-2,4-dioxo-5,8-dihydro-1H-cyclohepta[d]pyrimidin-3-yl)acetate

ethyl 2-(9,9-difluoro-2,4-dioxo-5,8-dihydro-1H-cyclohepta[d]pyrimidin-3-yl)acetate (PubChem CID 11716381) has the molecular formula C13H14F2N2O4 and a molecular weight of 300.26 g/mol. Its IUPAC name is ethyl 2-(9,9-difluoro-2,4-dioxo-5,8-dihydro-1H-cyclohepta[d]pyrimidin-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(9,9-difluoro-2,4-dioxo-5,8-dihydro-1H-cyclohepta[d]pyrimidin-3-yl)acetate
PubChem CID11716381
Molecular FormulaC13H14F2N2O4
Molecular Weight300.26 g/mol
Exact Mass300.09
IUPAC Nameethyl 2-(9,9-difluoro-2,4-dioxo-5,8-dihydro-1H-cyclohepta[d]pyrimidin-3-yl)acetate
SMILESCCOC(=O)Cn1c(=O)[nH]c2c(c1=O)CC=CCC2(F)F
InChIInChI=1S/C13H14F2N2O4/c1-2-21-9(18)7-17-11(19)8-5-3-4-6-13(14,15)10(8)16-12(17)20/h3-4H,2,5-7H2,1H3,(H,16,20)
InChIKeyHFNLBTXGVJVSFU-UHFFFAOYSA-N
XLogP0.69
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(9,9-difluoro-2,4-dioxo-5,8-dihydro-1H-cyclohepta[d]pyrimidin-3-yl)acetate?
The IUPAC name of ethyl 2-(9,9-difluoro-2,4-dioxo-5,8-dihydro-1H-cyclohepta[d]pyrimidin-3-yl)acetate (CID 11716381) is ethyl 2-(9,9-difluoro-2,4-dioxo-5,8-dihydro-1H-cyclohepta[d]pyrimidin-3-yl)acetate.
What is the SMILES notation for ethyl 2-(9,9-difluoro-2,4-dioxo-5,8-dihydro-1H-cyclohepta[d]pyrimidin-3-yl)acetate?
The canonical SMILES for ethyl 2-(9,9-difluoro-2,4-dioxo-5,8-dihydro-1H-cyclohepta[d]pyrimidin-3-yl)acetate is CCOC(=O)Cn1c(=O)[nH]c2c(c1=O)CC=CCC2(F)F.
What is the InChIKey of ethyl 2-(9,9-difluoro-2,4-dioxo-5,8-dihydro-1H-cyclohepta[d]pyrimidin-3-yl)acetate?
The InChIKey is HFNLBTXGVJVSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O4/c1-2-21-9(18)7-17-11(19)8-5-3-4-6-13(14,15)10(8)16-12(17)20/h3-4H,2,5-7H2,1H3,(H,16,20).
What are the key properties of ethyl 2-(9,9-difluoro-2,4-dioxo-5,8-dihydro-1H-cyclohepta[d]pyrimidin-3-yl)acetate?
ethyl 2-(9,9-difluoro-2,4-dioxo-5,8-dihydro-1H-cyclohepta[d]pyrimidin-3-yl)acetate has a molecular weight of 300.26 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(9,9-difluoro-2,4-dioxo-5,8-dihydro-1H-cyclohepta[d]pyrimidin-3-yl)acetate is sourced from PubChem (CID 11716381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).