3-[6-oxo-1-[[3-[5-(2-pyrrolidin-1-ylethylselanyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile

C28H26N6OSe — CID 177375722

IUPAC3-[6-oxo-1-[[3-[5-(2-pyrrolidin-1-ylethylselanyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc([Se]CCN5CCCC5)cn4)c3)n2)c1
InChIInChI=1S/C28H26N6OSe/c29-17-21-5-3-7-23(15-21)26-9-10-27(35)34(32-26)20-22-6-4-8-24(16-22)28-30-18-25(19-31-28)36-14-13-33-11-1-2-12-33/h3-10,15-16,18-19H,1-2,11-14,20H2
InChIKeyMODCUQIUGMXVIL-UHFFFAOYSA-N
MW541.52 g/mol
LogP3.13
Rot. Bonds8

About 3-[6-oxo-1-[[3-[5-(2-pyrrolidin-1-ylethylselanyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile

3-[6-oxo-1-[[3-[5-(2-pyrrolidin-1-ylethylselanyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile (PubChem CID 177375722) has the molecular formula C28H26N6OSe and a molecular weight of 541.52 g/mol. Its IUPAC name is 3-[6-oxo-1-[[3-[5-(2-pyrrolidin-1-ylethylselanyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[6-oxo-1-[[3-[5-(2-pyrrolidin-1-ylethylselanyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile
PubChem CID177375722
Molecular FormulaC28H26N6OSe
Molecular Weight541.52 g/mol
Exact Mass542.13
IUPAC Name3-[6-oxo-1-[[3-[5-(2-pyrrolidin-1-ylethylselanyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc([Se]CCN5CCCC5)cn4)c3)n2)c1
InChIInChI=1S/C28H26N6OSe/c29-17-21-5-3-7-23(15-21)26-9-10-27(35)34(32-26)20-22-6-4-8-24(16-22)28-30-18-25(19-31-28)36-14-13-33-11-1-2-12-33/h3-10,15-16,18-19H,1-2,11-14,20H2
InChIKeyMODCUQIUGMXVIL-UHFFFAOYSA-N
XLogP3.13
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.52
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(1-{3-[5-(3-Dimethylaminopropoxy)-pyrimidin-2-yl]benzyl}-6-oxo-1,6-dihydropyridazin-3-yl)benzonitrile
CID 59484959
3-[1,6-Dihydro-1-[[3-[5-[2-(4-morpholinyl)ethoxy]-2-pyrimidinyl]phenyl]methyl]-6-oxo-3-pyridazinyl]benzonitrile
CID 68509959
6-(3,5-Difluorophenyl)-2-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-one
CID 68512172
3-[1-[[(2S)-4-[5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 118714689
3-[1-[[3-[[5-(1-Methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 127025515
3-[1-[[3-[5-[2-(Dimethylamino)ethylselanyl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 177375718
3-[1-[[3-[5-[3-(Dimethylamino)propylselanyl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 177375719
3-[6-Oxo-1-[[3-[5-(3-piperidin-1-ylpropylselanyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile
CID 177375720
3-[1-[[3-[5-(3-Morpholin-4-ylpropylselanyl)pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 177375721
(3-Phenylphenyl)-[2-[(3-pyrimidin-2-ylphenyl)methyl]pyrazolidin-1-yl]methanone
CID 177654042
Phenyl-[2-[(3-pyrimidin-2-ylphenyl)methyl]pyrazolidin-1-yl]methanone
CID 177655045
3-(1-(3-(5-Hydroxypyrimidin-2-yl)benzyl)-6-oxo-1,6-dihydropyridazin-3-yl)benzonitrile
CID 58477511

Frequently Asked Questions

What is the IUPAC name of 3-[6-oxo-1-[[3-[5-(2-pyrrolidin-1-ylethylselanyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile?
The IUPAC name of 3-[6-oxo-1-[[3-[5-(2-pyrrolidin-1-ylethylselanyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile (CID 177375722) is 3-[6-oxo-1-[[3-[5-(2-pyrrolidin-1-ylethylselanyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile.
What is the SMILES notation for 3-[6-oxo-1-[[3-[5-(2-pyrrolidin-1-ylethylselanyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile?
The canonical SMILES for 3-[6-oxo-1-[[3-[5-(2-pyrrolidin-1-ylethylselanyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile is N#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc([Se]CCN5CCCC5)cn4)c3)n2)c1.
What is the InChIKey of 3-[6-oxo-1-[[3-[5-(2-pyrrolidin-1-ylethylselanyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile?
The InChIKey is MODCUQIUGMXVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6OSe/c29-17-21-5-3-7-23(15-21)26-9-10-27(35)34(32-26)20-22-6-4-8-24(16-22)28-30-18-25(19-31-28)36-14-13-33-11-1-2-12-33/h3-10,15-16,18-19H,1-2,11-14,20H2.
What are the key properties of 3-[6-oxo-1-[[3-[5-(2-pyrrolidin-1-ylethylselanyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile?
3-[6-oxo-1-[[3-[5-(2-pyrrolidin-1-ylethylselanyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile has a molecular weight of 541.52 g/mol, XLogP of 3.13, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-oxo-1-[[3-[5-(2-pyrrolidin-1-ylethylselanyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile is sourced from PubChem (CID 177375722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).