2-oxido-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione

C21H19N7O4 — CID 25195637

IUPAC2-oxido-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2CCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H19N7O4/c29-16(25-10-12-26(13-11-25)21-22-7-3-8-23-21)6-9-27-18-17(24-28(27)32)19(30)14-4-1-2-5-15(14)20(18)31/h1-5,7-8H,6,9-13H2
InChIKeyJFYLSPBXYBNSHY-UHFFFAOYSA-N
MW433.43 g/mol
LogP-0.18
Rot. Bonds4

About 2-oxido-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione

2-oxido-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione (PubChem CID 25195637) has the molecular formula C21H19N7O4 and a molecular weight of 433.43 g/mol. Its IUPAC name is 2-oxido-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione.

Molecular Properties

Compound Name2-oxido-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione
PubChem CID25195637
Molecular FormulaC21H19N7O4
Molecular Weight433.43 g/mol
Exact Mass433.15
IUPAC Name2-oxido-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2CCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H19N7O4/c29-16(25-10-12-26(13-11-25)21-22-7-3-8-23-21)6-9-27-18-17(24-28(27)32)19(30)14-4-1-2-5-15(14)20(18)31/h1-5,7-8H,6,9-13H2
InChIKeyJFYLSPBXYBNSHY-UHFFFAOYSA-N
XLogP-0.18
TPSA128.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-methylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 110854951
3-methyl-1-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]quinoxalin-2-one
CID 46324411
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyrrolidin-1-ylethanone
CID 110688001
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109029805
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17148603
1-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]quinazoline-2,4-dione
CID 25392952
3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1H-quinoxalin-2-one
CID 8853290
2-[11-oxo-11-(4-pyrimidin-2-ylpiperazin-1-yl)undecyl]-5,6-dihydrobenzo[h]cinnolin-3-one
CID 59620139
1-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione
CID 26758333
1-(2-chlorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione
CID 110414748
3-(2-chloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030439
4-amino-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride
CID 119827999

Frequently Asked Questions

What is the IUPAC name of 2-oxido-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione?
The IUPAC name of 2-oxido-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione (CID 25195637) is 2-oxido-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione.
What is the SMILES notation for 2-oxido-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione?
The canonical SMILES for 2-oxido-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione is O=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2CCC(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-oxido-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione?
The InChIKey is JFYLSPBXYBNSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O4/c29-16(25-10-12-26(13-11-25)21-22-7-3-8-23-21)6-9-27-18-17(24-28(27)32)19(30)14-4-1-2-5-15(14)20(18)31/h1-5,7-8H,6,9-13H2.
What are the key properties of 2-oxido-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione?
2-oxido-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione has a molecular weight of 433.43 g/mol, XLogP of -0.18, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxido-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione is sourced from PubChem (CID 25195637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).