5-[(E)-2-bromoethenyl]-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione

C9H11BrN2O4 — CID 6450912

IUPAC5-[(E)-2-bromoethenyl]-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(COCCO)cc1/C=C/Br
InChIInChI=1S/C9H11BrN2O4/c10-2-1-7-5-12(6-16-4-3-13)9(15)11-8(7)14/h1-2,5,13H,3-4,6H2,(H,11,14,15)/b2-1+
InChIKeyGXEPLXWBFAYHRU-OWOJBTEDSA-N
MW291.10 g/mol
LogP-0.13
Rot. Bonds5

About 5-[(E)-2-bromoethenyl]-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione

5-[(E)-2-bromoethenyl]-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione (PubChem CID 6450912) has the molecular formula C9H11BrN2O4 and a molecular weight of 291.10 g/mol. Its IUPAC name is 5-[(E)-2-bromoethenyl]-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(E)-2-bromoethenyl]-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione
PubChem CID6450912
Molecular FormulaC9H11BrN2O4
Molecular Weight291.10 g/mol
Exact Mass289.99
IUPAC Name5-[(E)-2-bromoethenyl]-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(COCCO)cc1/C=C/Br
InChIInChI=1S/C9H11BrN2O4/c10-2-1-7-5-12(6-16-4-3-13)9(15)11-8(7)14/h1-2,5,13H,3-4,6H2,(H,11,14,15)/b2-1+
InChIKeyGXEPLXWBFAYHRU-OWOJBTEDSA-N
XLogP-0.13
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.10
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-bromoethenyl]-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione?
The IUPAC name of 5-[(E)-2-bromoethenyl]-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione (CID 6450912) is 5-[(E)-2-bromoethenyl]-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(E)-2-bromoethenyl]-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-[(E)-2-bromoethenyl]-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione is O=c1[nH]c(=O)n(COCCO)cc1/C=C/Br.
What is the InChIKey of 5-[(E)-2-bromoethenyl]-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione?
The InChIKey is GXEPLXWBFAYHRU-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H11BrN2O4/c10-2-1-7-5-12(6-16-4-3-13)9(15)11-8(7)14/h1-2,5,13H,3-4,6H2,(H,11,14,15)/b2-1+.
What are the key properties of 5-[(E)-2-bromoethenyl]-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione?
5-[(E)-2-bromoethenyl]-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione has a molecular weight of 291.10 g/mol, XLogP of -0.13, 5 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-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 6450912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).