[(2R,5R)-5-[2,4-dioxo-5-[3-(trifluoromethoxymethylideneamino)prop-1-ynyl]pyrimidin-1-yl]-2-ethyloxolan-3-yl] acetate

C17H18F3N3O6 — CID 59149053

IUPAC[(2R,5R)-5-[2,4-dioxo-5-[3-(trifluoromethoxymethylideneamino)prop-1-ynyl]pyrimidin-1-yl]-2-ethyloxolan-3-yl] acetate
SMILESCC[C@H]1O[C@@H](n2cc(C#CC/N=C/OC(F)(F)F)c(=O)[nH]c2=O)CC1OC(C)=O
InChIInChI=1S/C17H18F3N3O6/c1-3-12-13(28-10(2)24)7-14(29-12)23-8-11(15(25)22-16(23)26)5-4-6-21-9-27-17(18,19)20/h8-9,12-14H,3,6-7H2,1-2H3,(H,22,25,26)/b21-9+/t12-,13?,14-/m1/s1
InChIKeyHDXZYBHZZBRYFF-WPANLNBMSA-N
MW417.34 g/mol
LogP1.08
Rot. Bonds5

About [(2R,5R)-5-[2,4-dioxo-5-[3-(trifluoromethoxymethylideneamino)prop-1-ynyl]pyrimidin-1-yl]-2-ethyloxolan-3-yl] acetate

[(2R,5R)-5-[2,4-dioxo-5-[3-(trifluoromethoxymethylideneamino)prop-1-ynyl]pyrimidin-1-yl]-2-ethyloxolan-3-yl] acetate (PubChem CID 59149053) has the molecular formula C17H18F3N3O6 and a molecular weight of 417.34 g/mol. Its IUPAC name is [(2R,5R)-5-[2,4-dioxo-5-[3-(trifluoromethoxymethylideneamino)prop-1-ynyl]pyrimidin-1-yl]-2-ethyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,5R)-5-[2,4-dioxo-5-[3-(trifluoromethoxymethylideneamino)prop-1-ynyl]pyrimidin-1-yl]-2-ethyloxolan-3-yl] acetate
PubChem CID59149053
Molecular FormulaC17H18F3N3O6
Molecular Weight417.34 g/mol
Exact Mass417.11
IUPAC Name[(2R,5R)-5-[2,4-dioxo-5-[3-(trifluoromethoxymethylideneamino)prop-1-ynyl]pyrimidin-1-yl]-2-ethyloxolan-3-yl] acetate
SMILESCC[C@H]1O[C@@H](n2cc(C#CC/N=C/OC(F)(F)F)c(=O)[nH]c2=O)CC1OC(C)=O
InChIInChI=1S/C17H18F3N3O6/c1-3-12-13(28-10(2)24)7-14(29-12)23-8-11(15(25)22-16(23)26)5-4-6-21-9-27-17(18,19)20/h8-9,12-14H,3,6-7H2,1-2H3,(H,22,25,26)/b21-9+/t12-,13?,14-/m1/s1
InChIKeyHDXZYBHZZBRYFF-WPANLNBMSA-N
XLogP1.08
TPSA111.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,5R)-5-[2,4-dioxo-5-[3-(trifluoromethoxymethylideneamino)prop-1-ynyl]pyrimidin-1-yl]-2-ethyloxolan-3-yl] acetate;[(2R,3R,5R)-2-ethyl-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 157231404
[3-acetyloxy-5-[2,4-dioxo-5-(3-oxoprop-1-ynyl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 154722100
[(2R,3S,5R)-3-acetyloxy-5-[5-(2-bromoethynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 68942558
[(2R,3S,5R)-5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 2,2-dimethylpropanoate;bis(2,2,2-trifluoroacetic acid)
CID 121333214
[(2R,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 26236818
[(3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70812678
[(2R,3S,5R)-3-acetyloxy-5-[5-(butyliminomethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 102155594
[3-acetyloxy-5-(5-chloro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 14680144
[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl] 4-oxopentanoate
CID 58021760
2,2,2-trifluoro-N-[3-[1-[(4S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide
CID 134901966
[(2R,3S,5R)-3-acetyloxy-5-[5-(2,2-dibromoethenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 72714244
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(methylsulfanylmethoxymethyl)oxolan-3-yl] acetate
CID 10337789

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-[2,4-dioxo-5-[3-(trifluoromethoxymethylideneamino)prop-1-ynyl]pyrimidin-1-yl]-2-ethyloxolan-3-yl] acetate?
The IUPAC name of [(2R,5R)-5-[2,4-dioxo-5-[3-(trifluoromethoxymethylideneamino)prop-1-ynyl]pyrimidin-1-yl]-2-ethyloxolan-3-yl] acetate (CID 59149053) is [(2R,5R)-5-[2,4-dioxo-5-[3-(trifluoromethoxymethylideneamino)prop-1-ynyl]pyrimidin-1-yl]-2-ethyloxolan-3-yl] acetate.
What is the SMILES notation for [(2R,5R)-5-[2,4-dioxo-5-[3-(trifluoromethoxymethylideneamino)prop-1-ynyl]pyrimidin-1-yl]-2-ethyloxolan-3-yl] acetate?
The canonical SMILES for [(2R,5R)-5-[2,4-dioxo-5-[3-(trifluoromethoxymethylideneamino)prop-1-ynyl]pyrimidin-1-yl]-2-ethyloxolan-3-yl] acetate is CC[C@H]1O[C@@H](n2cc(C#CC/N=C/OC(F)(F)F)c(=O)[nH]c2=O)CC1OC(C)=O.
What is the InChIKey of [(2R,5R)-5-[2,4-dioxo-5-[3-(trifluoromethoxymethylideneamino)prop-1-ynyl]pyrimidin-1-yl]-2-ethyloxolan-3-yl] acetate?
The InChIKey is HDXZYBHZZBRYFF-WPANLNBMSA-N. The full InChI is InChI=1S/C17H18F3N3O6/c1-3-12-13(28-10(2)24)7-14(29-12)23-8-11(15(25)22-16(23)26)5-4-6-21-9-27-17(18,19)20/h8-9,12-14H,3,6-7H2,1-2H3,(H,22,25,26)/b21-9+/t12-,13?,14-/m1/s1.
What are the key properties of [(2R,5R)-5-[2,4-dioxo-5-[3-(trifluoromethoxymethylideneamino)prop-1-ynyl]pyrimidin-1-yl]-2-ethyloxolan-3-yl] acetate?
[(2R,5R)-5-[2,4-dioxo-5-[3-(trifluoromethoxymethylideneamino)prop-1-ynyl]pyrimidin-1-yl]-2-ethyloxolan-3-yl] acetate has a molecular weight of 417.34 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-[2,4-dioxo-5-[3-(trifluoromethoxymethylideneamino)prop-1-ynyl]pyrimidin-1-yl]-2-ethyloxolan-3-yl] acetate is sourced from PubChem (CID 59149053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).