5-bromo-3-pent-3-ynylpyrimidin-4-one

C9H9BrN2O — CID 104745910

IUPAC5-bromo-3-pent-3-ynylpyrimidin-4-one
SMILESCC#CCCn1cncc(Br)c1=O
InChIInChI=1S/C9H9BrN2O/c1-2-3-4-5-12-7-11-6-8(10)9(12)13/h6-7H,4-5H2,1H3
InChIKeyABZCCDJSZAETNK-UHFFFAOYSA-N
MW241.09 g/mol
LogP1.42
Rot. Bonds2

About 5-bromo-3-pent-3-ynylpyrimidin-4-one

5-bromo-3-pent-3-ynylpyrimidin-4-one (PubChem CID 104745910) has the molecular formula C9H9BrN2O and a molecular weight of 241.09 g/mol. Its IUPAC name is 5-bromo-3-pent-3-ynylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-pent-3-ynylpyrimidin-4-one
PubChem CID104745910
Molecular FormulaC9H9BrN2O
Molecular Weight241.09 g/mol
Exact Mass239.99
IUPAC Name5-bromo-3-pent-3-ynylpyrimidin-4-one
SMILESCC#CCCn1cncc(Br)c1=O
InChIInChI=1S/C9H9BrN2O/c1-2-3-4-5-12-7-11-6-8(10)9(12)13/h6-7H,4-5H2,1H3
InChIKeyABZCCDJSZAETNK-UHFFFAOYSA-N
XLogP1.42
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.09
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-1-pent-3-ynylpyridin-2-one
CID 114761264
5-bromo-3-[3-(methylamino)propyl]pyrimidin-4-one
CID 66310640
5-bromo-3-(3-methylbut-3-enyl)pyrimidin-4-one
CID 114447977
(1R)-1-(3-pent-3-ynylimidazol-4-yl)ethanamine
CID 104943939
5-bromo-3-pent-4-enylpyrimidin-4-one
CID 66310204
5,6-dichloro-3-pent-3-ynylpyrimidin-4-one
CID 114583206
5-bromo-3-[2-(1-methylimidazol-2-yl)ethyl]pyrimidin-4-one
CID 114530992
5-bromo-3-[4-(tert-butylamino)butyl]pyrimidin-4-one
CID 66309586
5-bromo-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one
CID 66311062
5-bromo-3-[(1-methylpyrazol-3-yl)methyl]pyrimidin-4-one
CID 82875940
5-bromo-3-(2-phenoxyethyl)pyrimidin-4-one
CID 66310199
5-bromo-1-pent-3-ynylpyrimidine-2,4-dione
CID 104808254

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-pent-3-ynylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-pent-3-ynylpyrimidin-4-one (CID 104745910) is 5-bromo-3-pent-3-ynylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-pent-3-ynylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-pent-3-ynylpyrimidin-4-one is CC#CCCn1cncc(Br)c1=O.
What is the InChIKey of 5-bromo-3-pent-3-ynylpyrimidin-4-one?
The InChIKey is ABZCCDJSZAETNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O/c1-2-3-4-5-12-7-11-6-8(10)9(12)13/h6-7H,4-5H2,1H3.
What are the key properties of 5-bromo-3-pent-3-ynylpyrimidin-4-one?
5-bromo-3-pent-3-ynylpyrimidin-4-one has a molecular weight of 241.09 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-pent-3-ynylpyrimidin-4-one is sourced from PubChem (CID 104745910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).