5-bromo-1-[(2R,4S,5S)-5-(1-fluoroprop-2-enyl)-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione

C12H14BrFN2O4 — CID 68507459

IUPAC5-bromo-1-[(2R,4S,5S)-5-(1-fluoroprop-2-enyl)-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESC=CC(F)[C@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)C[C@@H]1OC
InChIInChI=1S/C12H14BrFN2O4/c1-3-7(14)10-8(19-2)4-9(20-10)16-5-6(13)11(17)15-12(16)18/h3,5,7-10H,1,4H2,2H3,(H,15,17,18)/t7?,8-,9+,10+/m0/s1
InChIKeyOJQVZHSASVVJKY-HCZOVWHVSA-N
MW349.16 g/mol
LogP1.13
Rot. Bonds4

About 5-bromo-1-[(2R,4S,5S)-5-(1-fluoroprop-2-enyl)-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione

5-bromo-1-[(2R,4S,5S)-5-(1-fluoroprop-2-enyl)-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 68507459) has the molecular formula C12H14BrFN2O4 and a molecular weight of 349.16 g/mol. Its IUPAC name is 5-bromo-1-[(2R,4S,5S)-5-(1-fluoroprop-2-enyl)-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-bromo-1-[(2R,4S,5S)-5-(1-fluoroprop-2-enyl)-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
PubChem CID68507459
Molecular FormulaC12H14BrFN2O4
Molecular Weight349.16 g/mol
Exact Mass348.01
IUPAC Name5-bromo-1-[(2R,4S,5S)-5-(1-fluoroprop-2-enyl)-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESC=CC(F)[C@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)C[C@@H]1OC
InChIInChI=1S/C12H14BrFN2O4/c1-3-7(14)10-8(19-2)4-9(20-10)16-5-6(13)11(17)15-12(16)18/h3,5,7-10H,1,4H2,2H3,(H,15,17,18)/t7?,8-,9+,10+/m0/s1
InChIKeyOJQVZHSASVVJKY-HCZOVWHVSA-N
XLogP1.13
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.16
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-1-[(2R,4S,5S)-5-(1-chloroprop-2-enyl)-4-fluorooxolan-2-yl]pyrimidine-2,4-dione
CID 68501120
5-bromo-1-[(2R,4S,5S)-4-hydroxy-5-(1-iodoprop-2-enyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 68504258
5-bromo-1-[(2R,4S,5S)-5-(1-bromoprop-2-enyl)-4-chlorooxolan-2-yl]pyrimidine-2,4-dione
CID 68501017
1-[(2R,4S,5S)-4-azido-5-(1-chloroprop-2-enyl)oxolan-2-yl]-5-bromopyrimidine-2,4-dione
CID 90774749
[(2S,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(1-chloroprop-2-enyl)oxolan-3-yl] (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate
CID 68501376
1-[(2R,4S,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]prop-2-enyl]-4-hydroxyoxolan-2-yl]-5-bromopyrimidine-2,4-dione
CID 68506881
[(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[fluoro(hydroxy)methyl]oxolan-3-yl] acetate
CID 86645134
1-[(2R,4S,5R)-4-methoxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 142489157
N-[(2S,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(ethenoxymethyl)oxolan-3-yl]acetamide
CID 68503374
5-ethenyl-1-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;prop-2-en-1-ol
CID 90785140
[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl] 4-oxopentanoate
CID 58021760
5-fluoro-1-[(2R,5R)-4-hydroxy-5-propan-2-yloxolan-2-yl]pyrimidine-2,4-dione
CID 162705739

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(2R,4S,5S)-5-(1-fluoroprop-2-enyl)-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-bromo-1-[(2R,4S,5S)-5-(1-fluoroprop-2-enyl)-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione (CID 68507459) is 5-bromo-1-[(2R,4S,5S)-5-(1-fluoroprop-2-enyl)-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-bromo-1-[(2R,4S,5S)-5-(1-fluoroprop-2-enyl)-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-bromo-1-[(2R,4S,5S)-5-(1-fluoroprop-2-enyl)-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione is C=CC(F)[C@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)C[C@@H]1OC.
What is the InChIKey of 5-bromo-1-[(2R,4S,5S)-5-(1-fluoroprop-2-enyl)-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is OJQVZHSASVVJKY-HCZOVWHVSA-N. The full InChI is InChI=1S/C12H14BrFN2O4/c1-3-7(14)10-8(19-2)4-9(20-10)16-5-6(13)11(17)15-12(16)18/h3,5,7-10H,1,4H2,2H3,(H,15,17,18)/t7?,8-,9+,10+/m0/s1.
What are the key properties of 5-bromo-1-[(2R,4S,5S)-5-(1-fluoroprop-2-enyl)-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione?
5-bromo-1-[(2R,4S,5S)-5-(1-fluoroprop-2-enyl)-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 349.16 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(2R,4S,5S)-5-(1-fluoroprop-2-enyl)-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 68507459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).