1-[(2R,5R)-5-(azidomethyl)-4-chlorooxolan-2-yl]-5-(1-bromoethenyl)pyrimidine-2,4-dione

C11H11BrClN5O3 — CID 118413056

IUPAC1-[(2R,5R)-5-(azidomethyl)-4-chlorooxolan-2-yl]-5-(1-bromoethenyl)pyrimidine-2,4-dione
SMILESC=C(Br)c1cn([C@H]2CC(Cl)[C@@H](CN=[N+]=[N-])O2)c(=O)[nH]c1=O
InChIInChI=1S/C11H11BrClN5O3/c1-5(12)6-4-18(11(20)16-10(6)19)9-2-7(13)8(21-9)3-15-17-14/h4,7-9H,1-3H2,(H,16,19,20)/t7?,8-,9-/m1/s1
InChIKeyQWXVAXZFNHKOPI-CFCGPWAMSA-N
MW376.60 g/mol
LogP2.11
Rot. Bonds4

About 1-[(2R,5R)-5-(azidomethyl)-4-chlorooxolan-2-yl]-5-(1-bromoethenyl)pyrimidine-2,4-dione

1-[(2R,5R)-5-(azidomethyl)-4-chlorooxolan-2-yl]-5-(1-bromoethenyl)pyrimidine-2,4-dione (PubChem CID 118413056) has the molecular formula C11H11BrClN5O3 and a molecular weight of 376.60 g/mol. Its IUPAC name is 1-[(2R,5R)-5-(azidomethyl)-4-chlorooxolan-2-yl]-5-(1-bromoethenyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,5R)-5-(azidomethyl)-4-chlorooxolan-2-yl]-5-(1-bromoethenyl)pyrimidine-2,4-dione
PubChem CID118413056
Molecular FormulaC11H11BrClN5O3
Molecular Weight376.60 g/mol
Exact Mass374.97
IUPAC Name1-[(2R,5R)-5-(azidomethyl)-4-chlorooxolan-2-yl]-5-(1-bromoethenyl)pyrimidine-2,4-dione
SMILESC=C(Br)c1cn([C@H]2CC(Cl)[C@@H](CN=[N+]=[N-])O2)c(=O)[nH]c1=O
InChIInChI=1S/C11H11BrClN5O3/c1-5(12)6-4-18(11(20)16-10(6)19)9-2-7(13)8(21-9)3-15-17-14/h4,7-9H,1-3H2,(H,16,19,20)/t7?,8-,9-/m1/s1
InChIKeyQWXVAXZFNHKOPI-CFCGPWAMSA-N
XLogP2.11
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 ≤ 52.11
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

5-(1-bromoethenyl)-1-[(2R,5S)-5-(bromomethyl)-4-chlorooxolan-2-yl]pyrimidine-2,4-dione
CID 87475387
1-[(2R,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]-5-(1-bromoethenyl)pyrimidine-2,4-dione
CID 87478469
1-[5-(azidomethyl)-4-hydroxyoxolan-2-yl]-5-bromopyrimidine-2,4-dione
CID 21148983
1-[(2R,4S,5R)-5-(azidomethyl)-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 3007133
1-[4-chloro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 14035977
5-[(E)-2-bromoethenyl]-1-[4-chloro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 21157930
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-methylprop-2-enoyl)pyrimidine-2,4-dione
CID 67939748
[(2S,3S,5R)-2-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methylphosphonic acid
CID 101145429
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1-phenylethenyl)pyrimidine-2,4-dione
CID 11782475
1-[(2R,5R)-5-(azidomethyl)-4-trityloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57255631
1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-diazonium
CID 4555041
1-[(2R,4R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-(trideuteriomethyl)pyrimidine-2,4-dione
CID 46780519

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-5-(azidomethyl)-4-chlorooxolan-2-yl]-5-(1-bromoethenyl)pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,5R)-5-(azidomethyl)-4-chlorooxolan-2-yl]-5-(1-bromoethenyl)pyrimidine-2,4-dione (CID 118413056) is 1-[(2R,5R)-5-(azidomethyl)-4-chlorooxolan-2-yl]-5-(1-bromoethenyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,5R)-5-(azidomethyl)-4-chlorooxolan-2-yl]-5-(1-bromoethenyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,5R)-5-(azidomethyl)-4-chlorooxolan-2-yl]-5-(1-bromoethenyl)pyrimidine-2,4-dione is C=C(Br)c1cn([C@H]2CC(Cl)[C@@H](CN=[N+]=[N-])O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,5R)-5-(azidomethyl)-4-chlorooxolan-2-yl]-5-(1-bromoethenyl)pyrimidine-2,4-dione?
The InChIKey is QWXVAXZFNHKOPI-CFCGPWAMSA-N. The full InChI is InChI=1S/C11H11BrClN5O3/c1-5(12)6-4-18(11(20)16-10(6)19)9-2-7(13)8(21-9)3-15-17-14/h4,7-9H,1-3H2,(H,16,19,20)/t7?,8-,9-/m1/s1.
What are the key properties of 1-[(2R,5R)-5-(azidomethyl)-4-chlorooxolan-2-yl]-5-(1-bromoethenyl)pyrimidine-2,4-dione?
1-[(2R,5R)-5-(azidomethyl)-4-chlorooxolan-2-yl]-5-(1-bromoethenyl)pyrimidine-2,4-dione has a molecular weight of 376.60 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5R)-5-(azidomethyl)-4-chlorooxolan-2-yl]-5-(1-bromoethenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 118413056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).