[(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-(2-chlorophenyl)acetate

C19H18BrClN2O6 — CID 88740593

IUPAC[(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-(2-chlorophenyl)acetate
SMILESO=C(Cc1ccccc1Cl)OC1C[C@@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)O[C@H]1CO
InChIInChI=1S/C19H18BrClN2O6/c20-6-5-12-9-23(19(27)22-18(12)26)16-8-14(15(10-24)28-16)29-17(25)7-11-3-1-2-4-13(11)21/h1-6,9,14-16,24H,7-8,10H2,(H,22,26,27)/b6-5+/t14?,15-,16-/m0/s1
InChIKeyQRCOKZACKBTGDJ-ZFXPVVEOSA-N
MW485.72 g/mol
LogP1.99
Rot. Bonds6

About [(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-(2-chlorophenyl)acetate

[(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-(2-chlorophenyl)acetate (PubChem CID 88740593) has the molecular formula C19H18BrClN2O6 and a molecular weight of 485.72 g/mol. Its IUPAC name is [(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-(2-chlorophenyl)acetate.

Molecular Properties

Compound Name[(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-(2-chlorophenyl)acetate
PubChem CID88740593
Molecular FormulaC19H18BrClN2O6
Molecular Weight485.72 g/mol
Exact Mass484.00
IUPAC Name[(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-(2-chlorophenyl)acetate
SMILESO=C(Cc1ccccc1Cl)OC1C[C@@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)O[C@H]1CO
InChIInChI=1S/C19H18BrClN2O6/c20-6-5-12-9-23(19(27)22-18(12)26)16-8-14(15(10-24)28-16)29-17(25)7-11-3-1-2-4-13(11)21/h1-6,9,14-16,24H,7-8,10H2,(H,22,26,27)/b6-5+/t14?,15-,16-/m0/s1
InChIKeyQRCOKZACKBTGDJ-ZFXPVVEOSA-N
XLogP1.99
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.72
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl 2-(2-chlorophenyl)acetate
CID 175677241
[(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 3,4-dichlorobenzoate
CID 88740304
5-[(E)-2-bromoethenyl]-1-[4-chloro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 21157930
5-[(Z)-2-bromoethenyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6249422
5-[(E)-2-bromoethenyl]-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57449483
[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 57137294
[2-[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl]phosphonic acid
CID 21149031
[(2R,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(chloromethyl)oxolan-3-yl] methanesulfonate
CID 87478437
2-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]acetonitrile
CID 87478214
[(2R,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate
CID 11898979
[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate
CID 5301664
5-[(E)-2-bromoethenyl]-1-[4-fluoro-5-(fluoromethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 24963746

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-(2-chlorophenyl)acetate?
The IUPAC name of [(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-(2-chlorophenyl)acetate (CID 88740593) is [(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-(2-chlorophenyl)acetate.
What is the SMILES notation for [(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-(2-chlorophenyl)acetate?
The canonical SMILES for [(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-(2-chlorophenyl)acetate is O=C(Cc1ccccc1Cl)OC1C[C@@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)O[C@H]1CO.
What is the InChIKey of [(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-(2-chlorophenyl)acetate?
The InChIKey is QRCOKZACKBTGDJ-ZFXPVVEOSA-N. The full InChI is InChI=1S/C19H18BrClN2O6/c20-6-5-12-9-23(19(27)22-18(12)26)16-8-14(15(10-24)28-16)29-17(25)7-11-3-1-2-4-13(11)21/h1-6,9,14-16,24H,7-8,10H2,(H,22,26,27)/b6-5+/t14?,15-,16-/m0/s1.
What are the key properties of [(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-(2-chlorophenyl)acetate?
[(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-(2-chlorophenyl)acetate has a molecular weight of 485.72 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-(2-chlorophenyl)acetate is sourced from PubChem (CID 88740593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).