2-phenyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butyl]phthalazine-1,4-dione

C26H29N6O2+ — CID 7057257

IUPAC2-phenyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butyl]phthalazine-1,4-dione
SMILESO=c1c2ccccc2c(=O)n(-c2ccccc2)n1CCCC[NH+]1CCN(c2ncccn2)CC1
InChIInChI=1S/C26H28N6O2/c33-24-22-11-4-5-12-23(22)25(34)32(21-9-2-1-3-10-21)31(24)16-7-6-15-29-17-19-30(20-18-29)26-27-13-8-14-28-26/h1-5,8-14H,6-7,15-20H2/p+1
InChIKeyACSCSDAKHQIFAD-UHFFFAOYSA-O
MW457.56 g/mol
LogP1.13
Rot. Bonds7

About 2-phenyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butyl]phthalazine-1,4-dione

2-phenyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butyl]phthalazine-1,4-dione (PubChem CID 7057257) has the molecular formula C26H29N6O2+ and a molecular weight of 457.56 g/mol. Its IUPAC name is 2-phenyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butyl]phthalazine-1,4-dione.

Molecular Properties

Compound Name2-phenyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butyl]phthalazine-1,4-dione
PubChem CID7057257
Molecular FormulaC26H29N6O2+
Molecular Weight457.56 g/mol
Exact Mass457.23
IUPAC Name2-phenyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butyl]phthalazine-1,4-dione
SMILESO=c1c2ccccc2c(=O)n(-c2ccccc2)n1CCCC[NH+]1CCN(c2ncccn2)CC1
InChIInChI=1S/C26H28N6O2/c33-24-22-11-4-5-12-23(22)25(34)32(21-9-2-1-3-10-21)31(24)16-7-6-15-29-17-19-30(20-18-29)26-27-13-8-14-28-26/h1-5,8-14H,6-7,15-20H2/p+1
InChIKeyACSCSDAKHQIFAD-UHFFFAOYSA-O
XLogP1.13
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]phthalazine-1,4-dione;dihydrate;dihydrochloride
CID 2755062
1-phenyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyridazine-3,6-dione
CID 2755061
2-[4-oxo-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-3-yl]acetamide
CID 8595292
1-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]cinnolin-4-one
CID 9232372
1-(1-methyl-2-phenylindol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone
CID 8541928
2-ethyl-1-phenylpyrazolo[3,4-b]pyridin-3-one
CID 67851555
N-(phenylcarbamoyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8595607
2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenol
CID 7445351
3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2H-phthalazine-1,4-dione
CID 40711327
1-phenyl-2-(3-piperazin-1-ylpropyl)indazol-3-one
CID 13122080
2-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]isoindole-1,3-dione
CID 8597983
methyl 4-methyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinoline-3-carboxylate
CID 8595371

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butyl]phthalazine-1,4-dione?
The IUPAC name of 2-phenyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butyl]phthalazine-1,4-dione (CID 7057257) is 2-phenyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butyl]phthalazine-1,4-dione.
What is the SMILES notation for 2-phenyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butyl]phthalazine-1,4-dione?
The canonical SMILES for 2-phenyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butyl]phthalazine-1,4-dione is O=c1c2ccccc2c(=O)n(-c2ccccc2)n1CCCC[NH+]1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-phenyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butyl]phthalazine-1,4-dione?
The InChIKey is ACSCSDAKHQIFAD-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H28N6O2/c33-24-22-11-4-5-12-23(22)25(34)32(21-9-2-1-3-10-21)31(24)16-7-6-15-29-17-19-30(20-18-29)26-27-13-8-14-28-26/h1-5,8-14H,6-7,15-20H2/p+1.
What are the key properties of 2-phenyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butyl]phthalazine-1,4-dione?
2-phenyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butyl]phthalazine-1,4-dione has a molecular weight of 457.56 g/mol, XLogP of 1.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butyl]phthalazine-1,4-dione is sourced from PubChem (CID 7057257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).