3-butanoyl-8-[2-(3-fluorophenyl)ethynyl]pyrido[1,2-a]pyrimidin-4-one

C20H15FN2O2 — CID 58574223

IUPAC3-butanoyl-8-[2-(3-fluorophenyl)ethynyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCCCC(=O)c1cnc2cc(C#Cc3cccc(F)c3)ccn2c1=O
InChIInChI=1S/C20H15FN2O2/c1-2-4-18(24)17-13-22-19-12-15(9-10-23(19)20(17)25)8-7-14-5-3-6-16(21)11-14/h3,5-6,9-13H,2,4H2,1H3
InChIKeyPCNTUNNWCIVYCF-UHFFFAOYSA-N
MW334.35 g/mol
LogP3.22
Rot. Bonds3

About 3-butanoyl-8-[2-(3-fluorophenyl)ethynyl]pyrido[1,2-a]pyrimidin-4-one

3-butanoyl-8-[2-(3-fluorophenyl)ethynyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 58574223) has the molecular formula C20H15FN2O2 and a molecular weight of 334.35 g/mol. Its IUPAC name is 3-butanoyl-8-[2-(3-fluorophenyl)ethynyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-butanoyl-8-[2-(3-fluorophenyl)ethynyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID58574223
Molecular FormulaC20H15FN2O2
Molecular Weight334.35 g/mol
Exact Mass334.11
IUPAC Name3-butanoyl-8-[2-(3-fluorophenyl)ethynyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCCCC(=O)c1cnc2cc(C#Cc3cccc(F)c3)ccn2c1=O
InChIInChI=1S/C20H15FN2O2/c1-2-4-18(24)17-13-22-19-12-15(9-10-23(19)20(17)25)8-7-14-5-3-6-16(21)11-14/h3,5-6,9-13H,2,4H2,1H3
InChIKeyPCNTUNNWCIVYCF-UHFFFAOYSA-N
XLogP3.22
TPSA51.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(ethoxymethyl)-8-[2-(3-fluorophenyl)ethynyl]pyrido[1,2-a]pyrimidin-4-one;8-[2-(3-fluorophenyl)ethynyl]-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one;oxolane
CID 158445320
methyl 5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxylate
CID 90103011
5-[2-(3-fluorophenyl)ethynyl]-N,N-dimethylpyridine-2-carboxamide
CID 70789088
8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid
CID 2800874
1-(3-iodoimidazo[1,2-a]pyridin-7-yl)butan-1-one
CID 158316554
1'-butanoyl-5-[2-(3-fluorophenyl)ethynyl]spiro[1-benzofuran-2,4'-piperidine]-3-one
CID 11246302
(4,4-difluoropiperidin-1-yl)-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methanone
CID 70789102
5-[2-(3-fluorophenyl)ethynyl]-N-(2-methylpropyl)pyridine-2-carboxamide
CID 72711046
butyl 4-oxopyrido[1,2-a]pyrimidine-3-carboxylate
CID 113222289
1-(3-fluoro-2-methoxyphenyl)butan-1-one
CID 66969417
[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-piperidin-1-ylmethanone
CID 53384866
N-[5-(2-phenylethynyl)-2-pyridinyl]butanamide
CID 71548245

Frequently Asked Questions

What is the IUPAC name of 3-butanoyl-8-[2-(3-fluorophenyl)ethynyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-butanoyl-8-[2-(3-fluorophenyl)ethynyl]pyrido[1,2-a]pyrimidin-4-one (CID 58574223) is 3-butanoyl-8-[2-(3-fluorophenyl)ethynyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-butanoyl-8-[2-(3-fluorophenyl)ethynyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-butanoyl-8-[2-(3-fluorophenyl)ethynyl]pyrido[1,2-a]pyrimidin-4-one is CCCC(=O)c1cnc2cc(C#Cc3cccc(F)c3)ccn2c1=O.
What is the InChIKey of 3-butanoyl-8-[2-(3-fluorophenyl)ethynyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is PCNTUNNWCIVYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O2/c1-2-4-18(24)17-13-22-19-12-15(9-10-23(19)20(17)25)8-7-14-5-3-6-16(21)11-14/h3,5-6,9-13H,2,4H2,1H3.
What are the key properties of 3-butanoyl-8-[2-(3-fluorophenyl)ethynyl]pyrido[1,2-a]pyrimidin-4-one?
3-butanoyl-8-[2-(3-fluorophenyl)ethynyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 334.35 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butanoyl-8-[2-(3-fluorophenyl)ethynyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 58574223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).