ethyl 2-[4-amino-6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-5-yl]acetate

C11H14F3N3O4 — CID 136890472

IUPACethyl 2-[4-amino-6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-5-yl]acetate
SMILESCCOC(=O)Cc1c(N)nc(COCC(F)(F)F)[nH]c1=O
InChIInChI=1S/C11H14F3N3O4/c1-2-21-8(18)3-6-9(15)16-7(17-10(6)19)4-20-5-11(12,13)14/h2-5H2,1H3,(H3,15,16,17,19)
InChIKeyXWUGTBWCGYQNLZ-UHFFFAOYSA-N
MW309.24 g/mol
LogP0.54
Rot. Bonds6

About ethyl 2-[4-amino-6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-5-yl]acetate

ethyl 2-[4-amino-6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-5-yl]acetate (PubChem CID 136890472) has the molecular formula C11H14F3N3O4 and a molecular weight of 309.24 g/mol. Its IUPAC name is ethyl 2-[4-amino-6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-amino-6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-5-yl]acetate
PubChem CID136890472
Molecular FormulaC11H14F3N3O4
Molecular Weight309.24 g/mol
Exact Mass309.09
IUPAC Nameethyl 2-[4-amino-6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-5-yl]acetate
SMILESCCOC(=O)Cc1c(N)nc(COCC(F)(F)F)[nH]c1=O
InChIInChI=1S/C11H14F3N3O4/c1-2-21-8(18)3-6-9(15)16-7(17-10(6)19)4-20-5-11(12,13)14/h2-5H2,1H3,(H3,15,16,17,19)
InChIKeyXWUGTBWCGYQNLZ-UHFFFAOYSA-N
XLogP0.54
TPSA107.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.24
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-amino-6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-5-yl]acetate?
The IUPAC name of ethyl 2-[4-amino-6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-5-yl]acetate (CID 136890472) is ethyl 2-[4-amino-6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-5-yl]acetate.
What is the SMILES notation for ethyl 2-[4-amino-6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-5-yl]acetate?
The canonical SMILES for ethyl 2-[4-amino-6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-5-yl]acetate is CCOC(=O)Cc1c(N)nc(COCC(F)(F)F)[nH]c1=O.
What is the InChIKey of ethyl 2-[4-amino-6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-5-yl]acetate?
The InChIKey is XWUGTBWCGYQNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O4/c1-2-21-8(18)3-6-9(15)16-7(17-10(6)19)4-20-5-11(12,13)14/h2-5H2,1H3,(H3,15,16,17,19).
What are the key properties of ethyl 2-[4-amino-6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-5-yl]acetate?
ethyl 2-[4-amino-6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-5-yl]acetate has a molecular weight of 309.24 g/mol, XLogP of 0.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-amino-6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-5-yl]acetate is sourced from PubChem (CID 136890472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).