1-phenyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyridazine-3,6-dione

C22H26N6O2 — CID 2755061

IUPAC1-phenyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyridazine-3,6-dione
SMILESO=c1ccc(=O)n(-c2ccccc2)n1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H26N6O2/c29-20-9-10-21(30)28(19-7-2-1-3-8-19)27(20)14-5-4-13-25-15-17-26(18-16-25)22-23-11-6-12-24-22/h1-3,6-12H,4-5,13-18H2
InChIKeyQOTWHDDSOMQLJW-UHFFFAOYSA-N
MW406.49 g/mol
LogP1.39
Rot. Bonds7

About 1-phenyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyridazine-3,6-dione

1-phenyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyridazine-3,6-dione (PubChem CID 2755061) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 1-phenyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyridazine-3,6-dione.

Molecular Properties

Compound Name1-phenyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyridazine-3,6-dione
PubChem CID2755061
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name1-phenyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyridazine-3,6-dione
SMILESO=c1ccc(=O)n(-c2ccccc2)n1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H26N6O2/c29-20-9-10-21(30)28(19-7-2-1-3-8-19)27(20)14-5-4-13-25-15-17-26(18-16-25)22-23-11-6-12-24-22/h1-3,6-12H,4-5,13-18H2
InChIKeyQOTWHDDSOMQLJW-UHFFFAOYSA-N
XLogP1.39
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-phenyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyridazine-3,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-phenyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]phthalazine-1,4-dione;dihydrate;dihydrochloride
CID 2755062
5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid
CID 28972374
2-phenyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butyl]phthalazine-1,4-dione
CID 7057257
2-[4-[3-(2-fluorophenyl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 154886082
3-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-1H-benzimidazol-2-one
CID 165127975
3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.0]heptane-2,4-dione;hydrochloride
CID 23315265
1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidin-2-one
CID 10358464
4-oxo-4-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]phenyl]butanoic acid
CID 14423695
(1S,2R,6S,7R,8S,11R)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 21124263
3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azaspiro[5.6]dodecane-2,4-dione
CID 143023174
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]naphthalene-1-carboxamide
CID 31413484
ethanol;8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
CID 67603403

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyridazine-3,6-dione?
The IUPAC name of 1-phenyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyridazine-3,6-dione (CID 2755061) is 1-phenyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyridazine-3,6-dione.
What is the SMILES notation for 1-phenyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyridazine-3,6-dione?
The canonical SMILES for 1-phenyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyridazine-3,6-dione is O=c1ccc(=O)n(-c2ccccc2)n1CCCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 1-phenyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyridazine-3,6-dione?
The InChIKey is QOTWHDDSOMQLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c29-20-9-10-21(30)28(19-7-2-1-3-8-19)27(20)14-5-4-13-25-15-17-26(18-16-25)22-23-11-6-12-24-22/h1-3,6-12H,4-5,13-18H2.
What are the key properties of 1-phenyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyridazine-3,6-dione?
1-phenyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyridazine-3,6-dione has a molecular weight of 406.49 g/mol, XLogP of 1.39, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyridazine-3,6-dione is sourced from PubChem (CID 2755061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).