5-(2-bromoethyl)-1-[(2R,4S,5S)-5-(bromomethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione

C11H14Br2N2O4 — CID 514818

IUPAC5-(2-bromoethyl)-1-[(2R,4S,5S)-5-(bromomethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CBr)O2)cc1CCBr
InChIInChI=1S/C11H14Br2N2O4/c12-2-1-6-5-15(11(18)14-10(6)17)9-3-7(16)8(4-13)19-9/h5,7-9,16H,1-4H2,(H,14,17,18)/t7-,8+,9+/m0/s1
InChIKeyFTIWIUDVYAAVNZ-DJLDLDEBSA-N
MW398.05 g/mol
LogP0.52
Rot. Bonds4

About 5-(2-bromoethyl)-1-[(2R,4S,5S)-5-(bromomethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione

5-(2-bromoethyl)-1-[(2R,4S,5S)-5-(bromomethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 514818) has the molecular formula C11H14Br2N2O4 and a molecular weight of 398.05 g/mol. Its IUPAC name is 5-(2-bromoethyl)-1-[(2R,4S,5S)-5-(bromomethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(2-bromoethyl)-1-[(2R,4S,5S)-5-(bromomethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
PubChem CID514818
Molecular FormulaC11H14Br2N2O4
Molecular Weight398.05 g/mol
Exact Mass395.93
IUPAC Name5-(2-bromoethyl)-1-[(2R,4S,5S)-5-(bromomethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CBr)O2)cc1CCBr
InChIInChI=1S/C11H14Br2N2O4/c12-2-1-6-5-15(11(18)14-10(6)17)9-3-7(16)8(4-13)19-9/h5,7-9,16H,1-4H2,(H,14,17,18)/t7-,8+,9+/m0/s1
InChIKeyFTIWIUDVYAAVNZ-DJLDLDEBSA-N
XLogP0.52
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.05
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-(2-bromoethyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 22211374
5-(2-hydroxyethyl)-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 71749030
5-butyl-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67067016
5-(5-fluoropentyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 44568894
2-bromo-N-[3-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]acetamide
CID 57153361
5-(diethylaminomethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 131885942
1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-iminopropyl)pyrimidine-2,4-dione
CID 57295444
5-[4-(tert-butyldisulfanyl)butyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 175676660
2,2,2-trifluoro-N-[3-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]acetamide
CID 57282848
methyl 2-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate
CID 70567340
5-(cyclopropylselanylmethyl)-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 140614758
5-(ethylsulfanylmethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6481569

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromoethyl)-1-[(2R,4S,5S)-5-(bromomethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-(2-bromoethyl)-1-[(2R,4S,5S)-5-(bromomethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione (CID 514818) is 5-(2-bromoethyl)-1-[(2R,4S,5S)-5-(bromomethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(2-bromoethyl)-1-[(2R,4S,5S)-5-(bromomethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-(2-bromoethyl)-1-[(2R,4S,5S)-5-(bromomethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CBr)O2)cc1CCBr.
What is the InChIKey of 5-(2-bromoethyl)-1-[(2R,4S,5S)-5-(bromomethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is FTIWIUDVYAAVNZ-DJLDLDEBSA-N. The full InChI is InChI=1S/C11H14Br2N2O4/c12-2-1-6-5-15(11(18)14-10(6)17)9-3-7(16)8(4-13)19-9/h5,7-9,16H,1-4H2,(H,14,17,18)/t7-,8+,9+/m0/s1.
What are the key properties of 5-(2-bromoethyl)-1-[(2R,4S,5S)-5-(bromomethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?
5-(2-bromoethyl)-1-[(2R,4S,5S)-5-(bromomethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 398.05 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoethyl)-1-[(2R,4S,5S)-5-(bromomethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 514818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).