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

C20H21FN4O3S — CID 42912161

IUPAC2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(CN3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc(=O)n2c1
InChIInChI=1S/C20H21FN4O3S/c1-15-2-7-19-22-17(12-20(26)25(19)13-15)14-23-8-10-24(11-9-23)29(27,28)18-5-3-16(21)4-6-18/h2-7,12-13H,8-11,14H2,1H3
InChIKeySZPZSVBIDXDLPD-UHFFFAOYSA-N
MW416.48 g/mol
LogP1.65
Rot. Bonds4

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

2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 42912161) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID42912161
Molecular FormulaC20H21FN4O3S
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC Name2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(CN3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc(=O)n2c1
InChIInChI=1S/C20H21FN4O3S/c1-15-2-7-19-22-17(12-20(26)25(19)13-15)14-23-8-10-24(11-9-23)29(27,28)18-5-3-16(21)4-6-18/h2-7,12-13H,8-11,14H2,1H3
InChIKeySZPZSVBIDXDLPD-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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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (CID 42912161) is 2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is Cc1ccc2nc(CN3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc(=O)n2c1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is SZPZSVBIDXDLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c1-15-2-7-19-22-17(12-20(26)25(19)13-15)14-23-8-10-24(11-9-23)29(27,28)18-5-3-16(21)4-6-18/h2-7,12-13H,8-11,14H2,1H3.
What are the key properties of 2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
2-[[4-(4-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-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 42912161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).