1-(cyclopropylmethyl)-2-hydroxy-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one

C24H29N4O4S+ — CID 169094585

IUPAC1-(cyclopropylmethyl)-2-hydroxy-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3c(O)[n+](CC4CC4)c4ccccn4c3=O)CC2)cc1
InChIInChI=1S/C24H28N4O4S/c1-18-5-9-20(10-6-18)33(31,32)26-14-12-25(13-15-26)17-21-23(29)27-11-3-2-4-22(27)28(24(21)30)16-19-7-8-19/h2-6,9-11,19H,7-8,12-17H2,1H3/p+1
InChIKeyMRLCVWBLMFFJNT-UHFFFAOYSA-O
MW469.59 g/mol
LogP1.52
Rot. Bonds6

About 1-(cyclopropylmethyl)-2-hydroxy-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one

1-(cyclopropylmethyl)-2-hydroxy-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 169094585) has the molecular formula C24H29N4O4S+ and a molecular weight of 469.59 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-2-hydroxy-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-2-hydroxy-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
PubChem CID169094585
Molecular FormulaC24H29N4O4S+
Molecular Weight469.59 g/mol
Exact Mass469.19
IUPAC Name1-(cyclopropylmethyl)-2-hydroxy-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3c(O)[n+](CC4CC4)c4ccccn4c3=O)CC2)cc1
InChIInChI=1S/C24H28N4O4S/c1-18-5-9-20(10-6-18)33(31,32)26-14-12-25(13-15-26)17-21-23(29)27-11-3-2-4-22(27)28(24(21)30)16-19-7-8-19/h2-6,9-11,19H,7-8,12-17H2,1H3/p+1
InChIKeyMRLCVWBLMFFJNT-UHFFFAOYSA-O
XLogP1.52
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(2,4-Dimethylphenyl)sulfonylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 8195346
2-Hydroxy-8-methyl-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-4H-pyrido[1,2-A]pyrimidine-3-carboxamide
CID 135458484
2-hydroxy-9-methyl-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
CID 135458504
tert-butyl 7-{2-[(4-methylbenzenesulfonyl)oxy]-4-oxo-4H-pyrido[1,2-a]pyrimidin-7-yl}-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 138490607
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
1-(Cyclopropylmethyl)-4-oxo-3-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-1-ium-2-olate
CID 169094565
2-Methyl-3-{2-[4-(toluene-4-sulfonyl)-piperazin-1-yl]-ethyl}-pyrido[1,2-a]pyrimidin-4-one
CID 129825056
2-Methyl-3-{2-[4-(2,4,6-trimethyl-benzenesulfonyl)-piperazin-1-yl]-ethyl}-pyrido[1,2-a]pyrimidin-4-one
CID 129825125
3-[4-[3-(Trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 16614742
3-[4-[4-(Trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 16620685
7-Methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 43056902

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-2-hydroxy-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?
The IUPAC name of 1-(cyclopropylmethyl)-2-hydroxy-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one (CID 169094585) is 1-(cyclopropylmethyl)-2-hydroxy-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one.
What is the SMILES notation for 1-(cyclopropylmethyl)-2-hydroxy-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?
The canonical SMILES for 1-(cyclopropylmethyl)-2-hydroxy-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one is Cc1ccc(S(=O)(=O)N2CCN(Cc3c(O)[n+](CC4CC4)c4ccccn4c3=O)CC2)cc1.
What is the InChIKey of 1-(cyclopropylmethyl)-2-hydroxy-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?
The InChIKey is MRLCVWBLMFFJNT-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H28N4O4S/c1-18-5-9-20(10-6-18)33(31,32)26-14-12-25(13-15-26)17-21-23(29)27-11-3-2-4-22(27)28(24(21)30)16-19-7-8-19/h2-6,9-11,19H,7-8,12-17H2,1H3/p+1.
What are the key properties of 1-(cyclopropylmethyl)-2-hydroxy-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?
1-(cyclopropylmethyl)-2-hydroxy-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one has a molecular weight of 469.59 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-2-hydroxy-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 169094585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).