[(2R,3S,5R)-5-[5-(2-bromoethenyl)-3-(2-methylbenzoyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-methylbenzoate

C27H25BrN2O7 — CID 173430874

IUPAC[(2R,3S,5R)-5-[5-(2-bromoethenyl)-3-(2-methylbenzoyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)O[C@H]1C[C@H](n2cc(C=CBr)c(=O)n(C(=O)c3ccccc3C)c2=O)O[C@@H]1CO
InChIInChI=1S/C27H25BrN2O7/c1-16-7-3-5-9-19(16)25(33)30-24(32)18(11-12-28)14-29(27(30)35)23-13-21(22(15-31)36-23)37-26(34)20-10-6-4-8-17(20)2/h3-12,14,21-23,31H,13,15H2,1-2H3/t21-,22+,23+/m0/s1
InChIKeyOTSAVNWBZRVQSR-YTFSRNRJSA-N
MW569.41 g/mol
LogP3.19
Rot. Bonds6

About [(2R,3S,5R)-5-[5-(2-bromoethenyl)-3-(2-methylbenzoyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-methylbenzoate

[(2R,3S,5R)-5-[5-(2-bromoethenyl)-3-(2-methylbenzoyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-methylbenzoate (PubChem CID 173430874) has the molecular formula C27H25BrN2O7 and a molecular weight of 569.41 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[5-(2-bromoethenyl)-3-(2-methylbenzoyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-methylbenzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-[5-(2-bromoethenyl)-3-(2-methylbenzoyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-methylbenzoate
PubChem CID173430874
Molecular FormulaC27H25BrN2O7
Molecular Weight569.41 g/mol
Exact Mass568.08
IUPAC Name[(2R,3S,5R)-5-[5-(2-bromoethenyl)-3-(2-methylbenzoyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)O[C@H]1C[C@H](n2cc(C=CBr)c(=O)n(C(=O)c3ccccc3C)c2=O)O[C@@H]1CO
InChIInChI=1S/C27H25BrN2O7/c1-16-7-3-5-9-19(16)25(33)30-24(32)18(11-12-28)14-29(27(30)35)23-13-21(22(15-31)36-23)37-26(34)20-10-6-4-8-17(20)2/h3-12,14,21-23,31H,13,15H2,1-2H3/t21-,22+,23+/m0/s1
InChIKeyOTSAVNWBZRVQSR-YTFSRNRJSA-N
XLogP3.19
TPSA116.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.41
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(2R,3S,5R)-5-[5-(2-bromoethenyl)-3-(2-methylbenzoyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-methylbenzoate with MolForge

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Related Compounds

[(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 10961359
ethyl 5-[(E)-2-bromoethenyl]-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate
CID 88740678
[(2S,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(bromomethyl)oxolan-3-yl] benzoate
CID 11260800
[(2R,3R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 11432871
[(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 3,4-dichlorobenzoate
CID 88740304
3-benzoyl-5-fluoro-1-[(2S,5S)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 57212411
3-benzoyl-1-[(2R,4S,5R)-4-ethoxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 14179364
[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 57137294
[(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-(2-chlorophenyl)acetate
CID 88740593
[(3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[1-(propan-2-yldisulfanyl)ethyl]benzoate
CID 174194938
[(2R,3R,5R)-5-[3-[2,3-di(icosoxy)benzoyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate
CID 118490289
5-(2-bromoethenyl)-1-[(2R,4S,5S)-5-(fluoromethyl)-4-methoxyoxolan-2-yl]-3-methylpyrimidine-2,4-dione
CID 173088851

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[5-(2-bromoethenyl)-3-(2-methylbenzoyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-methylbenzoate?
The IUPAC name of [(2R,3S,5R)-5-[5-(2-bromoethenyl)-3-(2-methylbenzoyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-methylbenzoate (CID 173430874) is [(2R,3S,5R)-5-[5-(2-bromoethenyl)-3-(2-methylbenzoyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-methylbenzoate.
What is the SMILES notation for [(2R,3S,5R)-5-[5-(2-bromoethenyl)-3-(2-methylbenzoyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-methylbenzoate?
The canonical SMILES for [(2R,3S,5R)-5-[5-(2-bromoethenyl)-3-(2-methylbenzoyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-methylbenzoate is Cc1ccccc1C(=O)O[C@H]1C[C@H](n2cc(C=CBr)c(=O)n(C(=O)c3ccccc3C)c2=O)O[C@@H]1CO.
What is the InChIKey of [(2R,3S,5R)-5-[5-(2-bromoethenyl)-3-(2-methylbenzoyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-methylbenzoate?
The InChIKey is OTSAVNWBZRVQSR-YTFSRNRJSA-N. The full InChI is InChI=1S/C27H25BrN2O7/c1-16-7-3-5-9-19(16)25(33)30-24(32)18(11-12-28)14-29(27(30)35)23-13-21(22(15-31)36-23)37-26(34)20-10-6-4-8-17(20)2/h3-12,14,21-23,31H,13,15H2,1-2H3/t21-,22+,23+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-[5-(2-bromoethenyl)-3-(2-methylbenzoyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-methylbenzoate?
[(2R,3S,5R)-5-[5-(2-bromoethenyl)-3-(2-methylbenzoyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-methylbenzoate has a molecular weight of 569.41 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-[5-(2-bromoethenyl)-3-(2-methylbenzoyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-methylbenzoate is sourced from PubChem (CID 173430874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).