1-[(2R,4S,5S)-4-azido-5-(1-chloroprop-2-enyl)oxolan-2-yl]-5-bromopyrimidine-2,4-dione

C11H11BrClN5O3 — CID 90774749

IUPAC1-[(2R,4S,5S)-4-azido-5-(1-chloroprop-2-enyl)oxolan-2-yl]-5-bromopyrimidine-2,4-dione
SMILESC=CC(Cl)[C@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C11H11BrClN5O3/c1-2-6(13)9-7(16-17-14)3-8(21-9)18-4-5(12)10(19)15-11(18)20/h2,4,6-9H,1,3H2,(H,15,19,20)/t6?,7-,8+,9+/m0/s1
InChIKeyUKUALMUWNQEENJ-GSLILNRNSA-N
MW376.60 g/mol
LogP2.06
Rot. Bonds4

About 1-[(2R,4S,5S)-4-azido-5-(1-chloroprop-2-enyl)oxolan-2-yl]-5-bromopyrimidine-2,4-dione

1-[(2R,4S,5S)-4-azido-5-(1-chloroprop-2-enyl)oxolan-2-yl]-5-bromopyrimidine-2,4-dione (PubChem CID 90774749) has the molecular formula C11H11BrClN5O3 and a molecular weight of 376.60 g/mol. Its IUPAC name is 1-[(2R,4S,5S)-4-azido-5-(1-chloroprop-2-enyl)oxolan-2-yl]-5-bromopyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5S)-4-azido-5-(1-chloroprop-2-enyl)oxolan-2-yl]-5-bromopyrimidine-2,4-dione
PubChem CID90774749
Molecular FormulaC11H11BrClN5O3
Molecular Weight376.60 g/mol
Exact Mass374.97
IUPAC Name1-[(2R,4S,5S)-4-azido-5-(1-chloroprop-2-enyl)oxolan-2-yl]-5-bromopyrimidine-2,4-dione
SMILESC=CC(Cl)[C@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C11H11BrClN5O3/c1-2-6(13)9-7(16-17-14)3-8(21-9)18-4-5(12)10(19)15-11(18)20/h2,4,6-9H,1,3H2,(H,15,19,20)/t6?,7-,8+,9+/m0/s1
InChIKeyUKUALMUWNQEENJ-GSLILNRNSA-N
XLogP2.06
TPSA112.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.60
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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)-5-(1-bromoprop-2-enyl)-4-chlorooxolan-2-yl]pyrimidine-2,4-dione
CID 68501017
5-bromo-1-[(2R,4S,5S)-4-hydroxy-5-(1-iodoprop-2-enyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 68504258
[(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
5-bromo-1-[(2R,4S,5S)-5-(1-fluoroprop-2-enyl)-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 68507459
1-[5-(azidomethyl)-4-hydroxyoxolan-2-yl]-5-bromopyrimidine-2,4-dione
CID 21148983
1-[(2R,4S,5S)-4-azido-5-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10131228
1-[(2R,4S,5S)-4-azido-5-(13-chloro-1-hydroxy-2-oxotridecyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 102121748
1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 14351976
1-[(2R,5R)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6334745
1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-(di(18F)fluoromethyl)pyrimidine-2,4-dione
CID 11998506
5-azido-1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10424498

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5S)-4-azido-5-(1-chloroprop-2-enyl)oxolan-2-yl]-5-bromopyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5S)-4-azido-5-(1-chloroprop-2-enyl)oxolan-2-yl]-5-bromopyrimidine-2,4-dione (CID 90774749) is 1-[(2R,4S,5S)-4-azido-5-(1-chloroprop-2-enyl)oxolan-2-yl]-5-bromopyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5S)-4-azido-5-(1-chloroprop-2-enyl)oxolan-2-yl]-5-bromopyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5S)-4-azido-5-(1-chloroprop-2-enyl)oxolan-2-yl]-5-bromopyrimidine-2,4-dione is C=CC(Cl)[C@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-].
What is the InChIKey of 1-[(2R,4S,5S)-4-azido-5-(1-chloroprop-2-enyl)oxolan-2-yl]-5-bromopyrimidine-2,4-dione?
The InChIKey is UKUALMUWNQEENJ-GSLILNRNSA-N. The full InChI is InChI=1S/C11H11BrClN5O3/c1-2-6(13)9-7(16-17-14)3-8(21-9)18-4-5(12)10(19)15-11(18)20/h2,4,6-9H,1,3H2,(H,15,19,20)/t6?,7-,8+,9+/m0/s1.
What are the key properties of 1-[(2R,4S,5S)-4-azido-5-(1-chloroprop-2-enyl)oxolan-2-yl]-5-bromopyrimidine-2,4-dione?
1-[(2R,4S,5S)-4-azido-5-(1-chloroprop-2-enyl)oxolan-2-yl]-5-bromopyrimidine-2,4-dione has a molecular weight of 376.60 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5S)-4-azido-5-(1-chloroprop-2-enyl)oxolan-2-yl]-5-bromopyrimidine-2,4-dione is sourced from PubChem (CID 90774749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).