2-hydroxy-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1-propylpyrido[1,2-a]pyrimidin-1-ium-4-one

C22H26N5O6S+ — CID 169094595

IUPAC2-hydroxy-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1-propylpyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESCCC[n+]1c(O)c(CN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c(=O)n2ccccc21
InChIInChI=1S/C22H25N5O6S/c1-2-10-25-20-5-3-4-11-26(20)22(29)19(21(25)28)16-23-12-14-24(15-13-23)34(32,33)18-8-6-17(7-9-18)27(30)31/h3-9,11H,2,10,12-16H2,1H3/p+1
InChIKeyYNWOSERFJAHRFB-UHFFFAOYSA-O
MW488.55 g/mol
LogP1.12
Rot. Bonds7

About 2-hydroxy-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1-propylpyrido[1,2-a]pyrimidin-1-ium-4-one

2-hydroxy-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1-propylpyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 169094595) has the molecular formula C22H26N5O6S+ and a molecular weight of 488.55 g/mol. Its IUPAC name is 2-hydroxy-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1-propylpyrido[1,2-a]pyrimidin-1-ium-4-one.

Molecular Properties

Compound Name2-hydroxy-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1-propylpyrido[1,2-a]pyrimidin-1-ium-4-one
PubChem CID169094595
Molecular FormulaC22H26N5O6S+
Molecular Weight488.55 g/mol
Exact Mass488.16
IUPAC Name2-hydroxy-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1-propylpyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESCCC[n+]1c(O)c(CN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c(=O)n2ccccc21
InChIInChI=1S/C22H25N5O6S/c1-2-10-25-20-5-3-4-11-26(20)22(29)19(21(25)28)16-23-12-14-24(15-13-23)34(32,33)18-8-6-17(7-9-18)27(30)31/h3-9,11H,2,10,12-16H2,1H3/p+1
InChIKeyYNWOSERFJAHRFB-UHFFFAOYSA-O
XLogP1.12
TPSA129.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
CID 169094570
1-benzyl-3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
CID 169094593
3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
CID 169094567
1-[(2-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid
CID 90483801
1-[(4-tert-butylphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 17349688
1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 1343020
2-[4-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]benzonitrile
CID 16618086
1-(4-methylphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine
CID 1364878
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-[(6-chloro-3-pyridinyl)methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
CID 175914375
1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 1150334
1-(4-methoxyphenyl)sulfonyl-4-[(2-nitrophenyl)methyl]piperazine
CID 1122437
8-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]quinoline
CID 31864845

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1-propylpyrido[1,2-a]pyrimidin-1-ium-4-one?
The IUPAC name of 2-hydroxy-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1-propylpyrido[1,2-a]pyrimidin-1-ium-4-one (CID 169094595) is 2-hydroxy-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1-propylpyrido[1,2-a]pyrimidin-1-ium-4-one.
What is the SMILES notation for 2-hydroxy-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1-propylpyrido[1,2-a]pyrimidin-1-ium-4-one?
The canonical SMILES for 2-hydroxy-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1-propylpyrido[1,2-a]pyrimidin-1-ium-4-one is CCC[n+]1c(O)c(CN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c(=O)n2ccccc21.
What is the InChIKey of 2-hydroxy-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1-propylpyrido[1,2-a]pyrimidin-1-ium-4-one?
The InChIKey is YNWOSERFJAHRFB-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25N5O6S/c1-2-10-25-20-5-3-4-11-26(20)22(29)19(21(25)28)16-23-12-14-24(15-13-23)34(32,33)18-8-6-17(7-9-18)27(30)31/h3-9,11H,2,10,12-16H2,1H3/p+1.
What are the key properties of 2-hydroxy-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1-propylpyrido[1,2-a]pyrimidin-1-ium-4-one?
2-hydroxy-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1-propylpyrido[1,2-a]pyrimidin-1-ium-4-one has a molecular weight of 488.55 g/mol, XLogP of 1.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1-propylpyrido[1,2-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 169094595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).