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

C20H21ClN4O3S — CID 42998920

IUPAC2-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(CN3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)cc(=O)n2c1
InChIInChI=1S/C20H21ClN4O3S/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
InChIKeySGMQRBOEHIWOGO-UHFFFAOYSA-N
MW432.93 g/mol
LogP2.16
Rot. Bonds4

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

2-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 42998920) has the molecular formula C20H21ClN4O3S and a molecular weight of 432.93 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID42998920
Molecular FormulaC20H21ClN4O3S
Molecular Weight432.93 g/mol
Exact Mass432.10
IUPAC Name2-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(CN3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)cc(=O)n2c1
InChIInChI=1S/C20H21ClN4O3S/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
InChIKeySGMQRBOEHIWOGO-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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Related Compounds

2-[[4-(Benzenesulfonyl)piperazin-1-yl]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 8159835
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
2-[[4-(2-Fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 8107262
2-[[4-(2-Fluorophenyl)sulfonylpiperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 8107263
2-[[4-(3-Fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 8517050
2-[[4-(3-Fluorophenyl)sulfonylpiperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 8517051
2-[[4-(4-Fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 9254568
2-[[4-(2-Fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 9254584
2-[[4-(3-Fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 9254707
2-fluoro-N-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-N-prop-2-enylbenzenesulfonamide
CID 17408669
2-[[4-(4-Fluorophenyl)sulfonylpiperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 42912161

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (CID 42998920) is 2-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is Cc1ccc2nc(CN3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)cc(=O)n2c1.
What is the InChIKey of 2-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is SGMQRBOEHIWOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3S/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-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
2-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-7-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-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 42998920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).