2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one

C20H21FN4O3S — CID 9254707

IUPAC2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccc2nc(CN3CCN(S(=O)(=O)c4cccc(F)c4)CC3)cc(=O)n12
InChIInChI=1S/C20H21FN4O3S/c1-15-4-2-7-19-22-17(13-20(26)25(15)19)14-23-8-10-24(11-9-23)29(27,28)18-6-3-5-16(21)12-18/h2-7,12-13H,8-11,14H2,1H3
InChIKeyFBVJQKITSXEXCR-UHFFFAOYSA-N
MW416.48 g/mol
LogP1.65
Rot. Bonds4

About 2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one

2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 9254707) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID9254707
Molecular FormulaC20H21FN4O3S
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC Name2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccc2nc(CN3CCN(S(=O)(=O)c4cccc(F)c4)CC3)cc(=O)n12
InChIInChI=1S/C20H21FN4O3S/c1-15-4-2-7-19-22-17(13-20(26)25(15)19)14-23-8-10-24(11-9-23)29(27,28)18-6-3-5-16(21)12-18/h2-7,12-13H,8-11,14H2,1H3
InChIKeyFBVJQKITSXEXCR-UHFFFAOYSA-N
XLogP1.65
TPSA74.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-methyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 9254526
6-methyl-2-(piperidin-1-ylmethyl)pyrido[1,2-a]pyrimidin-4-one
CID 47008628
2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]pyrazolo[1,5-a]pyridine
CID 90571641
6-methyl-2-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 8720923
1-(3-fluorophenyl)sulfonyl-4-[(4-methylphenyl)methyl]piperazine;hydrochloride
CID 163331829
5-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole
CID 18155952
4-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-(5-methylfuran-2-yl)-1,3-thiazole
CID 36925899
2-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 9259386
6-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 17438130
1-(3-fluorophenyl)sulfonyl-4-(naphthalen-2-ylmethyl)piperazine
CID 6734618
2-(3-fluorophenyl)-7-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46322246
1-(4-fluoro-2-methylphenyl)sulfonyl-4-(3-fluorophenyl)sulfonylpiperazine
CID 46633054

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one (CID 9254707) is 2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one is Cc1cccc2nc(CN3CCN(S(=O)(=O)c4cccc(F)c4)CC3)cc(=O)n12.
What is the InChIKey of 2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is FBVJQKITSXEXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c1-15-4-2-7-19-22-17(13-20(26)25(15)19)14-23-8-10-24(11-9-23)29(27,28)18-6-3-5-16(21)12-18/h2-7,12-13H,8-11,14H2,1H3.
What are the key properties of 2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 416.48 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 9254707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).