3-[3-(5-bromo-6-methoxy-2-pyridinyl)-5,6-dihydro-2H-1,2,4-oxadiazin-5-yl]benzonitrile;3-[3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazin-5-yl]benzonitrile;5-methyl-1H-imidazole

C40H37BrN12O4 — CID 157051440

IUPAC3-[3-(5-bromo-6-methoxy-2-pyridinyl)-5,6-dihydro-2H-1,2,4-oxadiazin-5-yl]benzonitrile;3-[3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazin-5-yl]benzonitrile;5-methyl-1H-imidazole
SMILESCOc1nc(C2=NC(c3cccc(C#N)c3)CON2)ccc1-n1cnc(C)c1.COc1nc(C2=NC(c3cccc(C#N)c3)CON2)ccc1Br.Cc1cnc[nH]1
InChIInChI=1S/C20H18N6O2.C16H13BrN4O2.C4H6N2/c1-13-10-26(12-22-13)18-7-6-16(24-20(18)27-2)19-23-17(11-28-25-19)15-5-3-4-14(8-15)9-21;1-22-16-12(17)5-6-13(20-16)15-19-14(9-23-21-15)11-4-2-3-10(7-11)8-18;1-4-2-5-3-6-4/h3-8,10,12,17H,11H2,1-2H3,(H,23,25);2-7,14H,9H2,1H3,(H,19,21);2-3H,1H3,(H,5,6)
InChIKeyAAGGQVIIAFJLEE-UHFFFAOYSA-N
MW829.72 g/mol
LogP5.94
Rot. Bonds7

About 3-[3-(5-bromo-6-methoxy-2-pyridinyl)-5,6-dihydro-2H-1,2,4-oxadiazin-5-yl]benzonitrile;3-[3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazin-5-yl]benzonitrile;5-methyl-1H-imidazole

3-[3-(5-bromo-6-methoxy-2-pyridinyl)-5,6-dihydro-2H-1,2,4-oxadiazin-5-yl]benzonitrile;3-[3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazin-5-yl]benzonitrile;5-methyl-1H-imidazole (PubChem CID 157051440) has the molecular formula C40H37BrN12O4 and a molecular weight of 829.72 g/mol. Its IUPAC name is 3-[3-(5-bromo-6-methoxy-2-pyridinyl)-5,6-dihydro-2H-1,2,4-oxadiazin-5-yl]benzonitrile;3-[3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazin-5-yl]benzonitrile;5-methyl-1H-imidazole.

Molecular Properties

Compound Name3-[3-(5-bromo-6-methoxy-2-pyridinyl)-5,6-dihydro-2H-1,2,4-oxadiazin-5-yl]benzonitrile;3-[3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazin-5-yl]benzonitrile;5-methyl-1H-imidazole
PubChem CID157051440
Molecular FormulaC40H37BrN12O4
Molecular Weight829.72 g/mol
Exact Mass828.22
IUPAC Name3-[3-(5-bromo-6-methoxy-2-pyridinyl)-5,6-dihydro-2H-1,2,4-oxadiazin-5-yl]benzonitrile;3-[3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazin-5-yl]benzonitrile;5-methyl-1H-imidazole
SMILESCOc1nc(C2=NC(c3cccc(C#N)c3)CON2)ccc1-n1cnc(C)c1.COc1nc(C2=NC(c3cccc(C#N)c3)CON2)ccc1Br.Cc1cnc[nH]1
InChIInChI=1S/C20H18N6O2.C16H13BrN4O2.C4H6N2/c1-13-10-26(12-22-13)18-7-6-16(24-20(18)27-2)19-23-17(11-28-25-19)15-5-3-4-14(8-15)9-21;1-22-16-12(17)5-6-13(20-16)15-19-14(9-23-21-15)11-4-2-3-10(7-11)8-18;1-4-2-5-3-6-4/h3-8,10,12,17H,11H2,1-2H3,(H,23,25);2-7,14H,9H2,1H3,(H,19,21);2-3H,1H3,(H,5,6)
InChIKeyAAGGQVIIAFJLEE-UHFFFAOYSA-N
XLogP5.94
TPSA205.56 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.72
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 3-[3-(5-bromo-6-methoxy-2-pyridinyl)-5,6-dihydro-2H-1,2,4-oxadiazin-5-yl]benzonitrile;3-[3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazin-5-yl]benzonitrile;5-methyl-1H-imidazole with MolForge

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Related Compounds

3-[3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazin-5-yl]benzonitrile
CID 124127294
3-(5-bromo-6-methoxy-2-pyridinyl)-5-[4-(trifluoromethyl)phenyl]-5,6-dihydro-2H-1,2,4-oxadiazine;methane;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[4-(trifluoromethyl)phenyl]-5,6-dihydro-2H-1,2,4-oxadiazine;5-methyl-1H-imidazole
CID 157064069
3-(5-bromo-6-methoxy-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-5,6-dihydro-2H-1,2,4-oxadiazine;methane;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-5,6-dihydro-2H-1,2,4-oxadiazine;5-methyl-1H-imidazole
CID 157172268
3-(5-bromo-6-methoxy-2-pyridinyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-5,6-dihydro-2H-1,2,4-oxadiazine;5-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;methane;5-methyl-1H-imidazole
CID 157211344
3-(5-bromo-6-methoxy-2-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-2H-1,2,4-oxadiazine;methane;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-2H-1,2,4-oxadiazine;5-methyl-1H-imidazole
CID 157232182
3-(5-bromo-6-methoxy-2-pyridinyl)-5-(4,4-difluorocyclohexyl)-5,6-dihydro-2H-1,2,4-oxadiazine;5-(4,4-difluorocyclohexyl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;5-methyl-1H-imidazole
CID 158080258
3-(5-bromo-6-methoxy-2-pyridinyl)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-5,6-dihydro-2H-1,2,4-oxadiazine;5-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;5-methyl-1H-imidazole
CID 159535067
3-(5-bromo-6-methoxy-2-pyridinyl)-5-[6-fluoro-1-methyl-5-(trifluoromethyl)indol-3-yl]-5,6-dihydro-2H-1,2,4-oxadiazine;5-[6-fluoro-1-methyl-5-(trifluoromethyl)indol-3-yl]-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;methane;5-methyl-1H-imidazole
CID 159622619
3-(5-bromo-6-methoxy-2-pyridinyl)-5-(3,3-difluorocyclobutyl)-5,6-dihydro-2H-1,2,4-oxadiazine;5-(3,3-difluorocyclobutyl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;methane;5-methyl-1H-imidazole
CID 160595685
3-(5-bromo-6-methoxy-2-pyridinyl)-4-methyl-5-[3-(trifluoromethyl)phenyl]-5,6-dihydro-1,2,4-oxadiazine;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-5,6-dihydro-1,2,4-oxadiazine;5-methyl-1H-imidazole
CID 161221090
3-(5-bromo-6-methoxy-2-pyridinyl)-5-(3-methyl-1-benzothiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine;methane;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-(3-methyl-1-benzothiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine;5-methyl-1H-imidazole
CID 157220447
3-(5-bromo-6-methoxy-2-pyridinyl)-5-cyclopentyl-5,6-dihydro-2H-1,2,4-oxadiazine;5-cyclopentyl-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;methane;5-methyl-1H-imidazole
CID 157295707

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-bromo-6-methoxy-2-pyridinyl)-5,6-dihydro-2H-1,2,4-oxadiazin-5-yl]benzonitrile;3-[3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazin-5-yl]benzonitrile;5-methyl-1H-imidazole?
The IUPAC name of 3-[3-(5-bromo-6-methoxy-2-pyridinyl)-5,6-dihydro-2H-1,2,4-oxadiazin-5-yl]benzonitrile;3-[3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazin-5-yl]benzonitrile;5-methyl-1H-imidazole (CID 157051440) is 3-[3-(5-bromo-6-methoxy-2-pyridinyl)-5,6-dihydro-2H-1,2,4-oxadiazin-5-yl]benzonitrile;3-[3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazin-5-yl]benzonitrile;5-methyl-1H-imidazole.
What is the SMILES notation for 3-[3-(5-bromo-6-methoxy-2-pyridinyl)-5,6-dihydro-2H-1,2,4-oxadiazin-5-yl]benzonitrile;3-[3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazin-5-yl]benzonitrile;5-methyl-1H-imidazole?
The canonical SMILES for 3-[3-(5-bromo-6-methoxy-2-pyridinyl)-5,6-dihydro-2H-1,2,4-oxadiazin-5-yl]benzonitrile;3-[3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazin-5-yl]benzonitrile;5-methyl-1H-imidazole is COc1nc(C2=NC(c3cccc(C#N)c3)CON2)ccc1-n1cnc(C)c1.COc1nc(C2=NC(c3cccc(C#N)c3)CON2)ccc1Br.Cc1cnc[nH]1.
What is the InChIKey of 3-[3-(5-bromo-6-methoxy-2-pyridinyl)-5,6-dihydro-2H-1,2,4-oxadiazin-5-yl]benzonitrile;3-[3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazin-5-yl]benzonitrile;5-methyl-1H-imidazole?
The InChIKey is AAGGQVIIAFJLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2.C16H13BrN4O2.C4H6N2/c1-13-10-26(12-22-13)18-7-6-16(24-20(18)27-2)19-23-17(11-28-25-19)15-5-3-4-14(8-15)9-21;1-22-16-12(17)5-6-13(20-16)15-19-14(9-23-21-15)11-4-2-3-10(7-11)8-18;1-4-2-5-3-6-4/h3-8,10,12,17H,11H2,1-2H3,(H,23,25);2-7,14H,9H2,1H3,(H,19,21);2-3H,1H3,(H,5,6).
What are the key properties of 3-[3-(5-bromo-6-methoxy-2-pyridinyl)-5,6-dihydro-2H-1,2,4-oxadiazin-5-yl]benzonitrile;3-[3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazin-5-yl]benzonitrile;5-methyl-1H-imidazole?
3-[3-(5-bromo-6-methoxy-2-pyridinyl)-5,6-dihydro-2H-1,2,4-oxadiazin-5-yl]benzonitrile;3-[3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazin-5-yl]benzonitrile;5-methyl-1H-imidazole has a molecular weight of 829.72 g/mol, XLogP of 5.94, 7 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-bromo-6-methoxy-2-pyridinyl)-5,6-dihydro-2H-1,2,4-oxadiazin-5-yl]benzonitrile;3-[3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazin-5-yl]benzonitrile;5-methyl-1H-imidazole is sourced from PubChem (CID 157051440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).