3-[1-[[3-[5-[2-(dimethylamino)ethylselanyl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile

C26H24N6OSe — CID 177375718

IUPAC3-[1-[[3-[5-[2-(dimethylamino)ethylselanyl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
SMILESCN(C)CC[Se]c1cnc(-c2cccc(Cn3nc(-c4cccc(C#N)c4)ccc3=O)c2)nc1
InChIInChI=1S/C26H24N6OSe/c1-31(2)11-12-34-23-16-28-26(29-17-23)22-8-4-6-20(14-22)18-32-25(33)10-9-24(30-32)21-7-3-5-19(13-21)15-27/h3-10,13-14,16-17H,11-12,18H2,1-2H3
InChIKeyGIDGFVITTWSOCO-UHFFFAOYSA-N
MW515.48 g/mol
LogP2.60
Rot. Bonds8

About 3-[1-[[3-[5-[2-(dimethylamino)ethylselanyl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile

3-[1-[[3-[5-[2-(dimethylamino)ethylselanyl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (PubChem CID 177375718) has the molecular formula C26H24N6OSe and a molecular weight of 515.48 g/mol. Its IUPAC name is 3-[1-[[3-[5-[2-(dimethylamino)ethylselanyl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-[[3-[5-[2-(dimethylamino)ethylselanyl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
PubChem CID177375718
Molecular FormulaC26H24N6OSe
Molecular Weight515.48 g/mol
Exact Mass516.12
IUPAC Name3-[1-[[3-[5-[2-(dimethylamino)ethylselanyl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
SMILESCN(C)CC[Se]c1cnc(-c2cccc(Cn3nc(-c4cccc(C#N)c4)ccc3=O)c2)nc1
InChIInChI=1S/C26H24N6OSe/c1-31(2)11-12-34-23-16-28-26(29-17-23)22-8-4-6-20(14-22)18-32-25(33)10-9-24(30-32)21-7-3-5-19(13-21)15-27/h3-10,13-14,16-17H,11-12,18H2,1-2H3
InChIKeyGIDGFVITTWSOCO-UHFFFAOYSA-N
XLogP2.60
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.48
LogP ≤ 52.60
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

Tepotinib
CID 25171648
FK-3453
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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-(2-hydroxyethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 72190203
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-[2-Amino-6-(1-benzyl-2-oxo-4-pyridinyl)pyrimidin-4-yl]benzonitrile
CID 171485694
3-[2-Amino-6-(1-benzyl-2-oxo-4-pyridinyl)pyrimidin-4-yl]-5-methylbenzonitrile
CID 171485729
3-[2-Amino-6-[6-oxo-1-(2-pyridin-2-ylethyl)-3-pyridinyl]pyrimidin-4-yl]-2-methylbenzonitrile
CID 172450868
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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-[5-[2-(dimethylamino)ethylselanyl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
The IUPAC name of 3-[1-[[3-[5-[2-(dimethylamino)ethylselanyl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (CID 177375718) is 3-[1-[[3-[5-[2-(dimethylamino)ethylselanyl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile.
What is the SMILES notation for 3-[1-[[3-[5-[2-(dimethylamino)ethylselanyl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
The canonical SMILES for 3-[1-[[3-[5-[2-(dimethylamino)ethylselanyl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile is CN(C)CC[Se]c1cnc(-c2cccc(Cn3nc(-c4cccc(C#N)c4)ccc3=O)c2)nc1.
What is the InChIKey of 3-[1-[[3-[5-[2-(dimethylamino)ethylselanyl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
The InChIKey is GIDGFVITTWSOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6OSe/c1-31(2)11-12-34-23-16-28-26(29-17-23)22-8-4-6-20(14-22)18-32-25(33)10-9-24(30-32)21-7-3-5-19(13-21)15-27/h3-10,13-14,16-17H,11-12,18H2,1-2H3.
What are the key properties of 3-[1-[[3-[5-[2-(dimethylamino)ethylselanyl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
3-[1-[[3-[5-[2-(dimethylamino)ethylselanyl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile has a molecular weight of 515.48 g/mol, XLogP of 2.60, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[3-[5-[2-(dimethylamino)ethylselanyl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile is sourced from PubChem (CID 177375718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).