2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one

C20H21ClN4O3S — CID 50802566

IUPAC2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccn2c(=O)cc(CN3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)nc12
InChIInChI=1S/C20H21ClN4O3S/c1-15-3-2-8-25-19(26)13-17(22-20(15)25)14-23-9-11-24(12-10-23)29(27,28)18-6-4-16(21)5-7-18/h2-8,13H,9-12,14H2,1H3
InChIKeyZGYZTKDPISVZDP-UHFFFAOYSA-N
MW432.93 g/mol
LogP2.16
Rot. Bonds4

About 2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one

2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 50802566) has the molecular formula C20H21ClN4O3S and a molecular weight of 432.93 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID50802566
Molecular FormulaC20H21ClN4O3S
Molecular Weight432.93 g/mol
Exact Mass432.10
IUPAC Name2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccn2c(=O)cc(CN3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)nc12
InChIInChI=1S/C20H21ClN4O3S/c1-15-3-2-8-25-19(26)13-17(22-20(15)25)14-23-9-11-24(12-10-23)29(27,28)18-6-4-16(21)5-7-18/h2-8,13H,9-12,14H2,1H3
InChIKeyZGYZTKDPISVZDP-UHFFFAOYSA-N
XLogP2.16
TPSA74.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one (CID 50802566) is 2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one is Cc1cccn2c(=O)cc(CN3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)nc12.
What is the InChIKey of 2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is ZGYZTKDPISVZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3S/c1-15-3-2-8-25-19(26)13-17(22-20(15)25)14-23-9-11-24(12-10-23)29(27,28)18-6-4-16(21)5-7-18/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one?
2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 432.93 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 50802566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).