5-[(E)-2-bromoethenyl]-1-[(2S,4S,5R)-2-chloro-4-hydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione

C11H12BrClN2O4 — CID 141200591

IUPAC5-[(E)-2-bromoethenyl]-1-[(2S,4S,5R)-2-chloro-4-hydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
SMILESC[C@H]1O[C@@](Cl)(n2cc(/C=C/Br)c(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C11H12BrClN2O4/c1-6-8(16)4-11(13,19-6)15-5-7(2-3-12)9(17)14-10(15)18/h2-3,5-6,8,16H,4H2,1H3,(H,14,17,18)/b3-2+/t6-,8+,11+/m1/s1
InChIKeyVDOYLRNUWMSQNP-CQQDESTRSA-N
MW351.58 g/mol
LogP0.92
Rot. Bonds2

About 5-[(E)-2-bromoethenyl]-1-[(2S,4S,5R)-2-chloro-4-hydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione

5-[(E)-2-bromoethenyl]-1-[(2S,4S,5R)-2-chloro-4-hydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 141200591) has the molecular formula C11H12BrClN2O4 and a molecular weight of 351.58 g/mol. Its IUPAC name is 5-[(E)-2-bromoethenyl]-1-[(2S,4S,5R)-2-chloro-4-hydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(E)-2-bromoethenyl]-1-[(2S,4S,5R)-2-chloro-4-hydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
PubChem CID141200591
Molecular FormulaC11H12BrClN2O4
Molecular Weight351.58 g/mol
Exact Mass349.97
IUPAC Name5-[(E)-2-bromoethenyl]-1-[(2S,4S,5R)-2-chloro-4-hydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
SMILESC[C@H]1O[C@@](Cl)(n2cc(/C=C/Br)c(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C11H12BrClN2O4/c1-6-8(16)4-11(13,19-6)15-5-7(2-3-12)9(17)14-10(15)18/h2-3,5-6,8,16H,4H2,1H3,(H,14,17,18)/b3-2+/t6-,8+,11+/m1/s1
InChIKeyVDOYLRNUWMSQNP-CQQDESTRSA-N
XLogP0.92
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.58
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,5S)-2-azido-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione
CID 141200590
5-[(E)-2-bromoethenyl]-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57449483
5-[(Z)-2-bromoethenyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6249422
5-(2-bromoethenyl)-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidine-2,4-dione
CID 512314
5-[(Z)-2-bromoethenyl]-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 175129818
5-[(E)-2-bromoethenyl]-1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6439737
5-[(E)-2-bromoethenyl]-1-[4-chloro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 21157930
2-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]acetonitrile
CID 87478214
5-(2-bromoethenyl)-1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 173088275
5-(2-bromoethenyl)-1-[(1R,4S,5R)-2,3,5-trihydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione
CID 88675020
1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidine-2,4-dione
CID 90766663
5-[(E)-2-bromoethenyl]-1-[(2R,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione
CID 6474954

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-bromoethenyl]-1-[(2S,4S,5R)-2-chloro-4-hydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-[(E)-2-bromoethenyl]-1-[(2S,4S,5R)-2-chloro-4-hydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione (CID 141200591) is 5-[(E)-2-bromoethenyl]-1-[(2S,4S,5R)-2-chloro-4-hydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(E)-2-bromoethenyl]-1-[(2S,4S,5R)-2-chloro-4-hydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-[(E)-2-bromoethenyl]-1-[(2S,4S,5R)-2-chloro-4-hydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione is C[C@H]1O[C@@](Cl)(n2cc(/C=C/Br)c(=O)[nH]c2=O)C[C@@H]1O.
What is the InChIKey of 5-[(E)-2-bromoethenyl]-1-[(2S,4S,5R)-2-chloro-4-hydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is VDOYLRNUWMSQNP-CQQDESTRSA-N. The full InChI is InChI=1S/C11H12BrClN2O4/c1-6-8(16)4-11(13,19-6)15-5-7(2-3-12)9(17)14-10(15)18/h2-3,5-6,8,16H,4H2,1H3,(H,14,17,18)/b3-2+/t6-,8+,11+/m1/s1.
What are the key properties of 5-[(E)-2-bromoethenyl]-1-[(2S,4S,5R)-2-chloro-4-hydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione?
5-[(E)-2-bromoethenyl]-1-[(2S,4S,5R)-2-chloro-4-hydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 351.58 g/mol, XLogP of 0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-bromoethenyl]-1-[(2S,4S,5R)-2-chloro-4-hydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 141200591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).