5-[(E)-2-bromoethenyl]-1-[(2R,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione

C10H11BrN2O5 — CID 6474954

IUPAC5-[(E)-2-bromoethenyl]-1-[(2R,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@@H]2CO[C@@H](CO)O2)cc1/C=C/Br
InChIInChI=1S/C10H11BrN2O5/c11-2-1-6-3-13(10(16)12-9(6)15)7-5-17-8(4-14)18-7/h1-3,7-8,14H,4-5H2,(H,12,15,16)/b2-1+/t7-,8+/m0/s1
InChIKeyYNWUIBSEOAWSHW-PPYPBTKYSA-N
MW319.11 g/mol
LogP-0.23
Rot. Bonds3

About 5-[(E)-2-bromoethenyl]-1-[(2R,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione

5-[(E)-2-bromoethenyl]-1-[(2R,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione (PubChem CID 6474954) has the molecular formula C10H11BrN2O5 and a molecular weight of 319.11 g/mol. Its IUPAC name is 5-[(E)-2-bromoethenyl]-1-[(2R,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(E)-2-bromoethenyl]-1-[(2R,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione
PubChem CID6474954
Molecular FormulaC10H11BrN2O5
Molecular Weight319.11 g/mol
Exact Mass317.99
IUPAC Name5-[(E)-2-bromoethenyl]-1-[(2R,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@@H]2CO[C@@H](CO)O2)cc1/C=C/Br
InChIInChI=1S/C10H11BrN2O5/c11-2-1-6-3-13(10(16)12-9(6)15)7-5-17-8(4-14)18-7/h1-3,7-8,14H,4-5H2,(H,12,15,16)/b2-1+/t7-,8+/m0/s1
InChIKeyYNWUIBSEOAWSHW-PPYPBTKYSA-N
XLogP-0.23
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.11
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2-bromoethenyl)-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidine-2,4-dione
CID 512314
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-[(E)-2-bromoethenyl]-1-[4-chloro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 21157930
5-ethynyl-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione
CID 87523895
5-(2-bromoethenyl)-1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 173088275
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-(5-bromothiophen-2-yl)-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione
CID 18458117
2-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]acetonitrile
CID 87478214
5-[(E)-2-bromoethenyl]-1-[4-fluoro-5-(fluoromethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 24963746
5-(2-bromoethenyl)-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 500919

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-bromoethenyl]-1-[(2R,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-[(E)-2-bromoethenyl]-1-[(2R,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione (CID 6474954) is 5-[(E)-2-bromoethenyl]-1-[(2R,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(E)-2-bromoethenyl]-1-[(2R,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-[(E)-2-bromoethenyl]-1-[(2R,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@@H]2CO[C@@H](CO)O2)cc1/C=C/Br.
What is the InChIKey of 5-[(E)-2-bromoethenyl]-1-[(2R,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione?
The InChIKey is YNWUIBSEOAWSHW-PPYPBTKYSA-N. The full InChI is InChI=1S/C10H11BrN2O5/c11-2-1-6-3-13(10(16)12-9(6)15)7-5-17-8(4-14)18-7/h1-3,7-8,14H,4-5H2,(H,12,15,16)/b2-1+/t7-,8+/m0/s1.
What are the key properties of 5-[(E)-2-bromoethenyl]-1-[(2R,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione?
5-[(E)-2-bromoethenyl]-1-[(2R,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione has a molecular weight of 319.11 g/mol, XLogP of -0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-bromoethenyl]-1-[(2R,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 6474954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).