(3S)-1-(4-bromophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione

C18H19BrN5O2+ — CID 6965057

IUPAC(3S)-1-(4-bromophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
SMILESO=C1C[C@H]([NH+]2CCN(c3ncccn3)CC2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C18H18BrN5O2/c19-13-2-4-14(5-3-13)24-16(25)12-15(17(24)26)22-8-10-23(11-9-22)18-20-6-1-7-21-18/h1-7,15H,8-12H2/p+1/t15-/m0/s1
InChIKeyJRECVJDPVMANEX-HNNXBMFYSA-O
MW417.29 g/mol
LogP0.28
Rot. Bonds3

About (3S)-1-(4-bromophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione

(3S)-1-(4-bromophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione (PubChem CID 6965057) has the molecular formula C18H19BrN5O2+ and a molecular weight of 417.29 g/mol. Its IUPAC name is (3S)-1-(4-bromophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(4-bromophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
PubChem CID6965057
Molecular FormulaC18H19BrN5O2+
Molecular Weight417.29 g/mol
Exact Mass416.07
IUPAC Name(3S)-1-(4-bromophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
SMILESO=C1C[C@H]([NH+]2CCN(c3ncccn3)CC2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C18H18BrN5O2/c19-13-2-4-14(5-3-13)24-16(25)12-15(17(24)26)22-8-10-23(11-9-22)18-20-6-1-7-21-18/h1-7,15H,8-12H2/p+1/t15-/m0/s1
InChIKeyJRECVJDPVMANEX-HNNXBMFYSA-O
XLogP0.28
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.29
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-bromophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(4-bromophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione (CID 6965057) is (3S)-1-(4-bromophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(4-bromophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(4-bromophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione is O=C1C[C@H]([NH+]2CCN(c3ncccn3)CC2)C(=O)N1c1ccc(Br)cc1.
What is the InChIKey of (3S)-1-(4-bromophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione?
The InChIKey is JRECVJDPVMANEX-HNNXBMFYSA-O. The full InChI is InChI=1S/C18H18BrN5O2/c19-13-2-4-14(5-3-13)24-16(25)12-15(17(24)26)22-8-10-23(11-9-22)18-20-6-1-7-21-18/h1-7,15H,8-12H2/p+1/t15-/m0/s1.
What are the key properties of (3S)-1-(4-bromophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione?
(3S)-1-(4-bromophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione has a molecular weight of 417.29 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-bromophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 6965057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).