[(2R,3R,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 4-chlorobenzoate

C17H14ClF3N2O6 — CID 153288405

IUPAC[(2R,3R,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 4-chlorobenzoate
SMILESO=C(O[C@@H]1C[C@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)O[C@@H]1CO)c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClF3N2O6/c18-9-3-1-8(2-4-9)15(26)29-11-5-13(28-12(11)7-24)23-6-10(17(19,20)21)14(25)22-16(23)27/h1-4,6,11-13,24H,5,7H2,(H,22,25,27)/t11-,12-,13-/m1/s1
InChIKeyHWVYVJILJFUAPG-JHJVBQTASA-N
MW434.75 g/mol
LogP1.71
Rot. Bonds4

About [(2R,3R,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 4-chlorobenzoate

[(2R,3R,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 4-chlorobenzoate (PubChem CID 153288405) has the molecular formula C17H14ClF3N2O6 and a molecular weight of 434.75 g/mol. Its IUPAC name is [(2R,3R,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[(2R,3R,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 4-chlorobenzoate
PubChem CID153288405
Molecular FormulaC17H14ClF3N2O6
Molecular Weight434.75 g/mol
Exact Mass434.05
IUPAC Name[(2R,3R,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 4-chlorobenzoate
SMILESO=C(O[C@@H]1C[C@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)O[C@@H]1CO)c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClF3N2O6/c18-9-3-1-8(2-4-9)15(26)29-11-5-13(28-12(11)7-24)23-6-10(17(19,20)21)14(25)22-16(23)27/h1-4,6,11-13,24H,5,7H2,(H,22,25,27)/t11-,12-,13-/m1/s1
InChIKeyHWVYVJILJFUAPG-JHJVBQTASA-N
XLogP1.71
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.75
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-chlorobenzoate
CID 127028223
[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 57137294
[(2R,3S,5R)-2-[(4-chlorobenzenecarbothioyl)oxymethyl]-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride
CID 139680431
[(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 3,4-dichlorobenzoate
CID 88740304
1,3-diazinane-2,4,6-trione;[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 67912387
[(2R,3R,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 59042345
[(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
(4-chlorophenyl) (2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)oxolane-3-carboxylate
CID 138734340
[(2R,3S,5R)-2-[[(4-chlorophenoxy)-(2,2-dimethylpropanoyl)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 134871774
[(2R,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[2-[iodo(phosphanyl)boranyl]propoxy]benzoate
CID 169028824
[(2R,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 26236818
[(2R,5R)-2-(4-methylbenzoyl)oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-methylbenzoate
CID 44661081

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 4-chlorobenzoate?
The IUPAC name of [(2R,3R,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 4-chlorobenzoate (CID 153288405) is [(2R,3R,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 4-chlorobenzoate.
What is the SMILES notation for [(2R,3R,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 4-chlorobenzoate?
The canonical SMILES for [(2R,3R,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 4-chlorobenzoate is O=C(O[C@@H]1C[C@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)O[C@@H]1CO)c1ccc(Cl)cc1.
What is the InChIKey of [(2R,3R,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 4-chlorobenzoate?
The InChIKey is HWVYVJILJFUAPG-JHJVBQTASA-N. The full InChI is InChI=1S/C17H14ClF3N2O6/c18-9-3-1-8(2-4-9)15(26)29-11-5-13(28-12(11)7-24)23-6-10(17(19,20)21)14(25)22-16(23)27/h1-4,6,11-13,24H,5,7H2,(H,22,25,27)/t11-,12-,13-/m1/s1.
What are the key properties of [(2R,3R,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 4-chlorobenzoate?
[(2R,3R,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 4-chlorobenzoate has a molecular weight of 434.75 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 4-chlorobenzoate is sourced from PubChem (CID 153288405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).