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

C11H11Br2ClN2O3 — CID 68501017

IUPAC5-bromo-1-[(2R,4S,5S)-5-(1-bromoprop-2-enyl)-4-chlorooxolan-2-yl]pyrimidine-2,4-dione
SMILESC=CC(Br)[C@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)C[C@@H]1Cl
InChIInChI=1S/C11H11Br2ClN2O3/c1-2-5(12)9-7(14)3-8(19-9)16-4-6(13)10(17)15-11(16)18/h2,4-5,7-9H,1,3H2,(H,15,17,18)/t5?,7-,8+,9+/m0/s1
InChIKeyAOIPQGZTEIGAJD-BLYALZSPSA-N
MW414.48 g/mol
LogP2.14
Rot. Bonds3

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

5-bromo-1-[(2R,4S,5S)-5-(1-bromoprop-2-enyl)-4-chlorooxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 68501017) has the molecular formula C11H11Br2ClN2O3 and a molecular weight of 414.48 g/mol. Its IUPAC name is 5-bromo-1-[(2R,4S,5S)-5-(1-bromoprop-2-enyl)-4-chlorooxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-bromo-1-[(2R,4S,5S)-5-(1-bromoprop-2-enyl)-4-chlorooxolan-2-yl]pyrimidine-2,4-dione
PubChem CID68501017
Molecular FormulaC11H11Br2ClN2O3
Molecular Weight414.48 g/mol
Exact Mass411.88
IUPAC Name5-bromo-1-[(2R,4S,5S)-5-(1-bromoprop-2-enyl)-4-chlorooxolan-2-yl]pyrimidine-2,4-dione
SMILESC=CC(Br)[C@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)C[C@@H]1Cl
InChIInChI=1S/C11H11Br2ClN2O3/c1-2-5(12)9-7(14)3-8(19-9)16-4-6(13)10(17)15-11(16)18/h2,4-5,7-9H,1,3H2,(H,15,17,18)/t5?,7-,8+,9+/m0/s1
InChIKeyAOIPQGZTEIGAJD-BLYALZSPSA-N
XLogP2.14
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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
1-[(2R,4S,5S)-4-azido-5-(1-chloroprop-2-enyl)oxolan-2-yl]-5-bromopyrimidine-2,4-dione
CID 90774749
5-bromo-1-[(2R,4S,5S)-5-(1-fluoroprop-2-enyl)-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 68507459
[(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
5-bromo-1-[(2R,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidine-2,4-dione
CID 89322221
5-bromo-1-[(2S,5S)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidine-2,4-dione
CID 57050849
1-[5-(azidomethyl)-4-hydroxyoxolan-2-yl]-5-bromopyrimidine-2,4-dione
CID 21148983
5-(1-bromoethenyl)-1-[(2R,5S)-5-(bromomethyl)-4-chlorooxolan-2-yl]pyrimidine-2,4-dione
CID 87475387
1-[(4aR,6R,7aS)-2,2-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-5-bromopyrimidine-2,4-dione;azane
CID 90663807
N-[(2S,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(ethenoxymethyl)oxolan-3-yl]acetamide
CID 68503374

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(2R,4S,5S)-5-(1-bromoprop-2-enyl)-4-chlorooxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-bromo-1-[(2R,4S,5S)-5-(1-bromoprop-2-enyl)-4-chlorooxolan-2-yl]pyrimidine-2,4-dione (CID 68501017) is 5-bromo-1-[(2R,4S,5S)-5-(1-bromoprop-2-enyl)-4-chlorooxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-bromo-1-[(2R,4S,5S)-5-(1-bromoprop-2-enyl)-4-chlorooxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-bromo-1-[(2R,4S,5S)-5-(1-bromoprop-2-enyl)-4-chlorooxolan-2-yl]pyrimidine-2,4-dione is C=CC(Br)[C@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)C[C@@H]1Cl.
What is the InChIKey of 5-bromo-1-[(2R,4S,5S)-5-(1-bromoprop-2-enyl)-4-chlorooxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is AOIPQGZTEIGAJD-BLYALZSPSA-N. The full InChI is InChI=1S/C11H11Br2ClN2O3/c1-2-5(12)9-7(14)3-8(19-9)16-4-6(13)10(17)15-11(16)18/h2,4-5,7-9H,1,3H2,(H,15,17,18)/t5?,7-,8+,9+/m0/s1.
What are the key properties of 5-bromo-1-[(2R,4S,5S)-5-(1-bromoprop-2-enyl)-4-chlorooxolan-2-yl]pyrimidine-2,4-dione?
5-bromo-1-[(2R,4S,5S)-5-(1-bromoprop-2-enyl)-4-chlorooxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 414.48 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(2R,4S,5S)-5-(1-bromoprop-2-enyl)-4-chlorooxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 68501017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).