5-(2-bromoethenyl)-1-[(2R,4S,5S)-5-(fluoromethyl)-4-methoxyoxolan-2-yl]-3-methylpyrimidine-2,4-dione

C13H16BrFN2O4 — CID 173088851

IUPAC5-(2-bromoethenyl)-1-[(2R,4S,5S)-5-(fluoromethyl)-4-methoxyoxolan-2-yl]-3-methylpyrimidine-2,4-dione
SMILESCO[C@H]1C[C@H](n2cc(C=CBr)c(=O)n(C)c2=O)O[C@@H]1CF
InChIInChI=1S/C13H16BrFN2O4/c1-16-12(18)8(3-4-14)7-17(13(16)19)11-5-9(20-2)10(6-15)21-11/h3-4,7,9-11H,5-6H2,1-2H3/t9-,10+,11+/m0/s1
InChIKeyRHXOYMWTXCHZHD-HBNTYKKESA-N
MW363.18 g/mol
LogP1.18
Rot. Bonds4

About 5-(2-bromoethenyl)-1-[(2R,4S,5S)-5-(fluoromethyl)-4-methoxyoxolan-2-yl]-3-methylpyrimidine-2,4-dione

5-(2-bromoethenyl)-1-[(2R,4S,5S)-5-(fluoromethyl)-4-methoxyoxolan-2-yl]-3-methylpyrimidine-2,4-dione (PubChem CID 173088851) has the molecular formula C13H16BrFN2O4 and a molecular weight of 363.18 g/mol. Its IUPAC name is 5-(2-bromoethenyl)-1-[(2R,4S,5S)-5-(fluoromethyl)-4-methoxyoxolan-2-yl]-3-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(2-bromoethenyl)-1-[(2R,4S,5S)-5-(fluoromethyl)-4-methoxyoxolan-2-yl]-3-methylpyrimidine-2,4-dione
PubChem CID173088851
Molecular FormulaC13H16BrFN2O4
Molecular Weight363.18 g/mol
Exact Mass362.03
IUPAC Name5-(2-bromoethenyl)-1-[(2R,4S,5S)-5-(fluoromethyl)-4-methoxyoxolan-2-yl]-3-methylpyrimidine-2,4-dione
SMILESCO[C@H]1C[C@H](n2cc(C=CBr)c(=O)n(C)c2=O)O[C@@H]1CF
InChIInChI=1S/C13H16BrFN2O4/c1-16-12(18)8(3-4-14)7-17(13(16)19)11-5-9(20-2)10(6-15)21-11/h3-4,7,9-11H,5-6H2,1-2H3/t9-,10+,11+/m0/s1
InChIKeyRHXOYMWTXCHZHD-HBNTYKKESA-N
XLogP1.18
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.18
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R,4S,5R)-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-3,5-dimethylpyrimidine-2,4-dione
CID 121007446
[(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 87477038
5-[(E)-2-bromoethenyl]-1-[4-fluoro-5-(fluoromethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 24963746
ethyl 5-[(E)-2-bromoethenyl]-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate
CID 88740678
[(2R,3S,5R)-5-[5-(2-bromoethenyl)-3-(2-methylbenzoyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-methylbenzoate
CID 173430874
[(2R,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(chloromethyl)oxolan-3-yl] methanesulfonate
CID 87478437
5-(3-hydroxyprop-1-enyl)-1-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 58741946
5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-(ethoxymethoxy)-5-(ethoxymethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 88725861
1-[(2R,5R)-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 70996457
5-[(E)-2-bromoethenyl]-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57449483
5-iodo-1-[(2R,4S,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 70875165
5-iodo-1-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 20613084

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromoethenyl)-1-[(2R,4S,5S)-5-(fluoromethyl)-4-methoxyoxolan-2-yl]-3-methylpyrimidine-2,4-dione?
The IUPAC name of 5-(2-bromoethenyl)-1-[(2R,4S,5S)-5-(fluoromethyl)-4-methoxyoxolan-2-yl]-3-methylpyrimidine-2,4-dione (CID 173088851) is 5-(2-bromoethenyl)-1-[(2R,4S,5S)-5-(fluoromethyl)-4-methoxyoxolan-2-yl]-3-methylpyrimidine-2,4-dione.
What is the SMILES notation for 5-(2-bromoethenyl)-1-[(2R,4S,5S)-5-(fluoromethyl)-4-methoxyoxolan-2-yl]-3-methylpyrimidine-2,4-dione?
The canonical SMILES for 5-(2-bromoethenyl)-1-[(2R,4S,5S)-5-(fluoromethyl)-4-methoxyoxolan-2-yl]-3-methylpyrimidine-2,4-dione is CO[C@H]1C[C@H](n2cc(C=CBr)c(=O)n(C)c2=O)O[C@@H]1CF.
What is the InChIKey of 5-(2-bromoethenyl)-1-[(2R,4S,5S)-5-(fluoromethyl)-4-methoxyoxolan-2-yl]-3-methylpyrimidine-2,4-dione?
The InChIKey is RHXOYMWTXCHZHD-HBNTYKKESA-N. The full InChI is InChI=1S/C13H16BrFN2O4/c1-16-12(18)8(3-4-14)7-17(13(16)19)11-5-9(20-2)10(6-15)21-11/h3-4,7,9-11H,5-6H2,1-2H3/t9-,10+,11+/m0/s1.
What are the key properties of 5-(2-bromoethenyl)-1-[(2R,4S,5S)-5-(fluoromethyl)-4-methoxyoxolan-2-yl]-3-methylpyrimidine-2,4-dione?
5-(2-bromoethenyl)-1-[(2R,4S,5S)-5-(fluoromethyl)-4-methoxyoxolan-2-yl]-3-methylpyrimidine-2,4-dione has a molecular weight of 363.18 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoethenyl)-1-[(2R,4S,5S)-5-(fluoromethyl)-4-methoxyoxolan-2-yl]-3-methylpyrimidine-2,4-dione is sourced from PubChem (CID 173088851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).