5-bromo-1-pent-3-ynylpyrimidine-2,4-dione

C9H9BrN2O2 — CID 104808254

IUPAC5-bromo-1-pent-3-ynylpyrimidine-2,4-dione
SMILESCC#CCCn1cc(Br)c(=O)[nH]c1=O
InChIInChI=1S/C9H9BrN2O2/c1-2-3-4-5-12-6-7(10)8(13)11-9(12)14/h6H,4-5H2,1H3,(H,11,13,14)
InChIKeyFXUYRWVCSJILQP-UHFFFAOYSA-N
MW257.09 g/mol
LogP0.71
Rot. Bonds2

About 5-bromo-1-pent-3-ynylpyrimidine-2,4-dione

5-bromo-1-pent-3-ynylpyrimidine-2,4-dione (PubChem CID 104808254) has the molecular formula C9H9BrN2O2 and a molecular weight of 257.09 g/mol. Its IUPAC name is 5-bromo-1-pent-3-ynylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-bromo-1-pent-3-ynylpyrimidine-2,4-dione
PubChem CID104808254
Molecular FormulaC9H9BrN2O2
Molecular Weight257.09 g/mol
Exact Mass255.98
IUPAC Name5-bromo-1-pent-3-ynylpyrimidine-2,4-dione
SMILESCC#CCCn1cc(Br)c(=O)[nH]c1=O
InChIInChI=1S/C9H9BrN2O2/c1-2-3-4-5-12-6-7(10)8(13)11-9(12)14/h6H,4-5H2,1H3,(H,11,13,14)
InChIKeyFXUYRWVCSJILQP-UHFFFAOYSA-N
XLogP0.71
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.09
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-1-(2-methoxyethyl)pyrimidine-2,4-dione
CID 63778343
5-bromo-1-(3,3,3-trifluoropropyl)pyrimidine-2,4-dione
CID 64566764
5-bromo-1-octylpyrimidine-2,4-dione
CID 55237695
3-bromo-1-pent-3-ynylpyridin-2-one
CID 114761264
5-bromo-1-(4-oxohexyl)pyrimidine-2,4-dione
CID 106801777
2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetaldehyde
CID 63776711
5-bromo-1-(3-methylbut-2-enyl)pyrimidine-2,4-dione
CID 63779091
5-bromo-1-(2-phenylsulfanylethyl)pyrimidine-2,4-dione
CID 63778535
5-bromo-3-pent-3-ynylpyrimidin-4-one
CID 104745910
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
1-[(E)-4-aminobut-2-enyl]-5-bromopyrimidine-2,4-dione
CID 66046583

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-pent-3-ynylpyrimidine-2,4-dione?
The IUPAC name of 5-bromo-1-pent-3-ynylpyrimidine-2,4-dione (CID 104808254) is 5-bromo-1-pent-3-ynylpyrimidine-2,4-dione.
What is the SMILES notation for 5-bromo-1-pent-3-ynylpyrimidine-2,4-dione?
The canonical SMILES for 5-bromo-1-pent-3-ynylpyrimidine-2,4-dione is CC#CCCn1cc(Br)c(=O)[nH]c1=O.
What is the InChIKey of 5-bromo-1-pent-3-ynylpyrimidine-2,4-dione?
The InChIKey is FXUYRWVCSJILQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O2/c1-2-3-4-5-12-6-7(10)8(13)11-9(12)14/h6H,4-5H2,1H3,(H,11,13,14).
What are the key properties of 5-bromo-1-pent-3-ynylpyrimidine-2,4-dione?
5-bromo-1-pent-3-ynylpyrimidine-2,4-dione has a molecular weight of 257.09 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-pent-3-ynylpyrimidine-2,4-dione is sourced from PubChem (CID 104808254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).