[(2S)-4-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl benzoate

C16H13F3N2O6 — CID 10834008

IUPAC[(2S)-4-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1OCC(n2cc(C(F)(F)F)c(=O)[nH]c2=O)O1)c1ccccc1
InChIInChI=1S/C16H13F3N2O6/c17-16(18,19)10-6-21(15(24)20-13(10)22)11-7-25-12(27-11)8-26-14(23)9-4-2-1-3-5-9/h1-6,11-12H,7-8H2,(H,20,22,24)/t11?,12-/m0/s1
InChIKeyVSFWCYUTPKTVJY-KIYNQFGBSA-N
MW386.28 g/mol
LogP1.28
Rot. Bonds4

About [(2S)-4-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl benzoate

[(2S)-4-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl benzoate (PubChem CID 10834008) has the molecular formula C16H13F3N2O6 and a molecular weight of 386.28 g/mol. Its IUPAC name is [(2S)-4-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S)-4-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl benzoate
PubChem CID10834008
Molecular FormulaC16H13F3N2O6
Molecular Weight386.28 g/mol
Exact Mass386.07
IUPAC Name[(2S)-4-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1OCC(n2cc(C(F)(F)F)c(=O)[nH]c2=O)O1)c1ccccc1
InChIInChI=1S/C16H13F3N2O6/c17-16(18,19)10-6-21(15(24)20-13(10)22)11-7-25-12(27-11)8-26-14(23)9-4-2-1-3-5-9/h1-6,11-12H,7-8H2,(H,20,22,24)/t11?,12-/m0/s1
InChIKeyVSFWCYUTPKTVJY-KIYNQFGBSA-N
XLogP1.28
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.28
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10882581
[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 2-aminoacetate;hydrochloride
CID 44581776
[(2R,5S)-3-benzoyloxy-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 5-iodo-5-methylcyclohepta-1,3,6-triene-1-carboxylate
CID 162621283
CID 22960900
CID 22960900
[(2S,4R,6S)-4-benzoyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl benzoate
CID 10412106
[(2R,3R,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 59042345
[(2R,3S,5S)-3-benzoyloxy-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10050096
[(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11474199
[(2R,3R,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 4-chlorobenzoate
CID 153288405
(4S)-4-amino-5-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]-5-oxopentanoic acid;hydrochloride
CID 44581874
[(2R,3S,5R)-3-dimethoxyphosphoryl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11133924
2-[(2R,4R)-2-(benzoyloxymethyl)-1,3-dioxolan-4-yl]acetic acid
CID 67215314

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S)-4-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl benzoate (CID 10834008) is [(2S)-4-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S)-4-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S)-4-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl benzoate is O=C(OC[C@H]1OCC(n2cc(C(F)(F)F)c(=O)[nH]c2=O)O1)c1ccccc1.
What is the InChIKey of [(2S)-4-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl benzoate?
The InChIKey is VSFWCYUTPKTVJY-KIYNQFGBSA-N. The full InChI is InChI=1S/C16H13F3N2O6/c17-16(18,19)10-6-21(15(24)20-13(10)22)11-7-25-12(27-11)8-26-14(23)9-4-2-1-3-5-9/h1-6,11-12H,7-8H2,(H,20,22,24)/t11?,12-/m0/s1.
What are the key properties of [(2S)-4-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl benzoate?
[(2S)-4-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl benzoate has a molecular weight of 386.28 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl benzoate is sourced from PubChem (CID 10834008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).