1-(cyclopropylmethyl)-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate

C23H25FN4O4S — CID 169094553

IUPAC1-(cyclopropylmethyl)-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
SMILESO=c1c(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c([O-])[n+](CC2CC2)c2ccccn12
InChIInChI=1S/C23H25FN4O4S/c24-18-6-8-19(9-7-18)33(31,32)26-13-11-25(12-14-26)16-20-22(29)27-10-2-1-3-21(27)28(23(20)30)15-17-4-5-17/h1-3,6-10,17H,4-5,11-16H2
InChIKeyLOFQCNYWJHSJRS-UHFFFAOYSA-N
MW472.54 g/mol
LogP0.72
Rot. Bonds6

About 1-(cyclopropylmethyl)-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate

1-(cyclopropylmethyl)-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate (PubChem CID 169094553) has the molecular formula C23H25FN4O4S and a molecular weight of 472.54 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
PubChem CID169094553
Molecular FormulaC23H25FN4O4S
Molecular Weight472.54 g/mol
Exact Mass472.16
IUPAC Name1-(cyclopropylmethyl)-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
SMILESO=c1c(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c([O-])[n+](CC2CC2)c2ccccn12
InChIInChI=1S/C23H25FN4O4S/c24-18-6-8-19(9-7-18)33(31,32)26-13-11-25(12-14-26)16-20-22(29)27-10-2-1-3-21(27)28(23(20)30)15-17-4-5-17/h1-3,6-10,17H,4-5,11-16H2
InChIKeyLOFQCNYWJHSJRS-UHFFFAOYSA-N
XLogP0.72
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-Ethyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
CID 169094532
3-[[4-(4-Chloro-3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
CID 169094534
1-(Cyclopropylmethyl)-4-oxo-3-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-1-ium-2-olate
CID 169094565
3-[2-(4-Benzenesulfonyl-piperazin-1-yl)-ethyl]-2-methyl-pyrido[1,2-a]pyrimidin-4-one
CID 129825079
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
3-[4-[3-(Trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 16614742

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate?
The IUPAC name of 1-(cyclopropylmethyl)-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate (CID 169094553) is 1-(cyclopropylmethyl)-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate?
The canonical SMILES for 1-(cyclopropylmethyl)-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate is O=c1c(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c([O-])[n+](CC2CC2)c2ccccn12.
What is the InChIKey of 1-(cyclopropylmethyl)-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate?
The InChIKey is LOFQCNYWJHSJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O4S/c24-18-6-8-19(9-7-18)33(31,32)26-13-11-25(12-14-26)16-20-22(29)27-10-2-1-3-21(27)28(23(20)30)15-17-4-5-17/h1-3,6-10,17H,4-5,11-16H2.
What are the key properties of 1-(cyclopropylmethyl)-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate?
1-(cyclopropylmethyl)-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate has a molecular weight of 472.54 g/mol, XLogP of 0.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate is sourced from PubChem (CID 169094553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).