2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

C20H21FN4O3S — CID 8517051

IUPAC2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(CN3CCN(S(=O)(=O)c4cccc(F)c4)CC3)cc(=O)n2c1
InChIInChI=1S/C20H21FN4O3S/c1-15-5-6-19-22-17(12-20(26)25(19)13-15)14-23-7-9-24(10-8-23)29(27,28)18-4-2-3-16(21)11-18/h2-6,11-13H,7-10,14H2,1H3
InChIKeyRDIFCCNPPKGNSF-UHFFFAOYSA-N
MW416.48 g/mol
LogP1.65
Rot. Bonds4

About 2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 8517051) 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]-7-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID8517051
Molecular FormulaC20H21FN4O3S
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC Name2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(CN3CCN(S(=O)(=O)c4cccc(F)c4)CC3)cc(=O)n2c1
InChIInChI=1S/C20H21FN4O3S/c1-15-5-6-19-22-17(12-20(26)25(19)13-15)14-23-7-9-24(10-8-23)29(27,28)18-4-2-3-16(21)11-18/h2-6,11-13H,7-10,14H2,1H3
InChIKeyRDIFCCNPPKGNSF-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

2-[[4-(3,4-Dimethylphenyl)sulfonylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 8151863
2-[[4-(Benzenesulfonyl)piperazin-1-yl]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 8159835
2-[[4-(2,4-Dimethylphenyl)sulfonylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 8195346
8-fluoro-2-((4-fluoro-2-methylphenyl)sulfonyl)-3,4-dihydro-1H-dipyrido[1,2-a:4',3'-d]pyrimidin-11(2H)-one
CID 91632612
2,4-difluoro-N-[(1Z,3E)-1-methoxy-1-(methylideneamino)-4-(3-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-7-yl)penta-1,3-dien-2-yl]benzenesulfonamide
CID 134171525
methyl 2-[(2,4-difluorophenyl)sulfonylamino]-N-[(E)-2-(8-methyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)but-1-enyl]prop-2-enimidate
CID 155031835
1-Ethyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
CID 169094532
1-(Cyclopropylmethyl)-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
CID 169094553
2-Methyl-3-{2-[4-(toluene-4-sulfonyl)-piperazin-1-yl]-ethyl}-pyrido[1,2-a]pyrimidin-4-one
CID 129825056
3-[2-(4-Benzenesulfonyl-piperazin-1-yl)-ethyl]-2-methyl-pyrido[1,2-a]pyrimidin-4-one
CID 129825079
3-{2-[4-(4-Chloro-benzenesulfonyl)-piperazin-1-yl]-ethyl}-2-methyl-pyrido[1,2-a] pyrimidin-4-one
CID 129825200
N-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-N-prop-2-enyl-2-(trifluoromethyl)benzenesulfonamide
CID 2488599

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (CID 8517051) is 2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is Cc1ccc2nc(CN3CCN(S(=O)(=O)c4cccc(F)c4)CC3)cc(=O)n2c1.
What is the InChIKey of 2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is RDIFCCNPPKGNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c1-15-5-6-19-22-17(12-20(26)25(19)13-15)14-23-7-9-24(10-8-23)29(27,28)18-4-2-3-16(21)11-18/h2-6,11-13H,7-10,14H2,1H3.
What are the key properties of 2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-7-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]-7-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 8517051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).