1-[(E)-4-aminobut-2-enyl]-5-bromopyrimidine-2,4-dione

C8H10BrN3O2 — CID 66046583

IUPAC1-[(E)-4-aminobut-2-enyl]-5-bromopyrimidine-2,4-dione
SMILESNC/C=C/Cn1cc(Br)c(=O)[nH]c1=O
InChIInChI=1S/C8H10BrN3O2/c9-6-5-12(4-2-1-3-10)8(14)11-7(6)13/h1-2,5H,3-4,10H2,(H,11,13,14)/b2-1+
InChIKeyLVTWORIECQUXCA-OWOJBTEDSA-N
MW260.09 g/mol
LogP-0.19
Rot. Bonds3

About 1-[(E)-4-aminobut-2-enyl]-5-bromopyrimidine-2,4-dione

1-[(E)-4-aminobut-2-enyl]-5-bromopyrimidine-2,4-dione (PubChem CID 66046583) has the molecular formula C8H10BrN3O2 and a molecular weight of 260.09 g/mol. Its IUPAC name is 1-[(E)-4-aminobut-2-enyl]-5-bromopyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(E)-4-aminobut-2-enyl]-5-bromopyrimidine-2,4-dione
PubChem CID66046583
Molecular FormulaC8H10BrN3O2
Molecular Weight260.09 g/mol
Exact Mass259.00
IUPAC Name1-[(E)-4-aminobut-2-enyl]-5-bromopyrimidine-2,4-dione
SMILESNC/C=C/Cn1cc(Br)c(=O)[nH]c1=O
InChIInChI=1S/C8H10BrN3O2/c9-6-5-12(4-2-1-3-10)8(14)11-7(6)13/h1-2,5H,3-4,10H2,(H,11,13,14)/b2-1+
InChIKeyLVTWORIECQUXCA-OWOJBTEDSA-N
XLogP-0.19
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.09
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetaldehyde
CID 63776711
[(Z)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphonic acid
CID 50993876
(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enoic acid
CID 63776895
ethyl (E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enoate
CID 80546453
5-bromo-1-(3-methylbut-2-enyl)pyrimidine-2,4-dione
CID 63779091
5-bromo-1-(2-methoxyethyl)pyrimidine-2,4-dione
CID 63778343
N-[(2S)-1-aminopropan-2-yl]-2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetamide
CID 120506605
5-bromo-1-(3,3,3-trifluoropropyl)pyrimidine-2,4-dione
CID 64566764
5-bromo-1-(2-chloroprop-2-enyl)pyrimidine-2,4-dione
CID 63776724
5-bromo-1-(2-hydroxy-3-methoxypropyl)pyrimidine-2,4-dione
CID 15539572
5-bromo-1-octylpyrimidine-2,4-dione
CID 55237695
[[(Z)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;[[(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;[[(Z)-4-(5-chloro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;[[(E)-4-(5-chloro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;[[(Z)-4-(2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;[[(E)-4-(2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium
CID 157380882

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-aminobut-2-enyl]-5-bromopyrimidine-2,4-dione?
The IUPAC name of 1-[(E)-4-aminobut-2-enyl]-5-bromopyrimidine-2,4-dione (CID 66046583) is 1-[(E)-4-aminobut-2-enyl]-5-bromopyrimidine-2,4-dione.
What is the SMILES notation for 1-[(E)-4-aminobut-2-enyl]-5-bromopyrimidine-2,4-dione?
The canonical SMILES for 1-[(E)-4-aminobut-2-enyl]-5-bromopyrimidine-2,4-dione is NC/C=C/Cn1cc(Br)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(E)-4-aminobut-2-enyl]-5-bromopyrimidine-2,4-dione?
The InChIKey is LVTWORIECQUXCA-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H10BrN3O2/c9-6-5-12(4-2-1-3-10)8(14)11-7(6)13/h1-2,5H,3-4,10H2,(H,11,13,14)/b2-1+.
What are the key properties of 1-[(E)-4-aminobut-2-enyl]-5-bromopyrimidine-2,4-dione?
1-[(E)-4-aminobut-2-enyl]-5-bromopyrimidine-2,4-dione has a molecular weight of 260.09 g/mol, XLogP of -0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-aminobut-2-enyl]-5-bromopyrimidine-2,4-dione is sourced from PubChem (CID 66046583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).