5-(4-chlorophenyl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6,6-dimethyl-2,5-dihydro-1,2,4-oxadiazine

C21H22ClN5O2 — CID 126599763

IUPAC5-(4-chlorophenyl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6,6-dimethyl-2,5-dihydro-1,2,4-oxadiazine
SMILESCOc1nc(C2=NC(c3ccc(Cl)cc3)C(C)(C)ON2)ccc1-n1cnc(C)c1
InChIInChI=1S/C21H22ClN5O2/c1-13-11-27(12-23-13)17-10-9-16(24-20(17)28-4)19-25-18(21(2,3)29-26-19)14-5-7-15(22)8-6-14/h5-12,18H,1-4H3,(H,25,26)
InChIKeyGFCBVQRSDFGQND-UHFFFAOYSA-N
MW411.89 g/mol
LogP4.04
Rot. Bonds4

About 5-(4-chlorophenyl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6,6-dimethyl-2,5-dihydro-1,2,4-oxadiazine

5-(4-chlorophenyl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6,6-dimethyl-2,5-dihydro-1,2,4-oxadiazine (PubChem CID 126599763) has the molecular formula C21H22ClN5O2 and a molecular weight of 411.89 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6,6-dimethyl-2,5-dihydro-1,2,4-oxadiazine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6,6-dimethyl-2,5-dihydro-1,2,4-oxadiazine
PubChem CID126599763
Molecular FormulaC21H22ClN5O2
Molecular Weight411.89 g/mol
Exact Mass411.15
IUPAC Name5-(4-chlorophenyl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6,6-dimethyl-2,5-dihydro-1,2,4-oxadiazine
SMILESCOc1nc(C2=NC(c3ccc(Cl)cc3)C(C)(C)ON2)ccc1-n1cnc(C)c1
InChIInChI=1S/C21H22ClN5O2/c1-13-11-27(12-23-13)17-10-9-16(24-20(17)28-4)19-25-18(21(2,3)29-26-19)14-5-7-15(22)8-6-14/h5-12,18H,1-4H3,(H,25,26)
InChIKeyGFCBVQRSDFGQND-UHFFFAOYSA-N
XLogP4.04
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-chloro-N-(2-methoxyethyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-amine
CID 3201357
N'-[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(6-methoxy-5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 9957659
(5-(4-Chlorophenyl)-2-(2-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidin-6-yl)methanamine
CID 11653749
(5-(2,4-Dichlorophenyl)-2-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidin-6-yl)methanamine
CID 11697286
(4-chlorophenyl)-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]methanol
CID 46203600
(5R,10E)-5-(3-chloro-5-fluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine
CID 46215326
(5R,10E)-5-(3-chloro-4-fluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine
CID 46215511
(5R,10E)-5-(4-chloro-3-fluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine
CID 46215512
(4S,9E)-4-(3-chloro-5-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 58528732
5-(4-cyclopropylphenyl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine
CID 124127178
3-[6-methoxy-5-(4-methylimidazol-1-yl)pyridin-2-yl]-5-[3-(trifluoromethyl)phenyl]-5,6-dihydro-2H-1,2,4-oxadiazine
CID 124127228
3-[6-methoxy-5-(4-methylimidazol-1-yl)pyridin-2-yl]-5-[4-(trifluoromethyl)phenyl]-5,6-dihydro-2H-1,2,4-oxadiazine
CID 124127250

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6,6-dimethyl-2,5-dihydro-1,2,4-oxadiazine?
The IUPAC name of 5-(4-chlorophenyl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6,6-dimethyl-2,5-dihydro-1,2,4-oxadiazine (CID 126599763) is 5-(4-chlorophenyl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6,6-dimethyl-2,5-dihydro-1,2,4-oxadiazine.
What is the SMILES notation for 5-(4-chlorophenyl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6,6-dimethyl-2,5-dihydro-1,2,4-oxadiazine?
The canonical SMILES for 5-(4-chlorophenyl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6,6-dimethyl-2,5-dihydro-1,2,4-oxadiazine is COc1nc(C2=NC(c3ccc(Cl)cc3)C(C)(C)ON2)ccc1-n1cnc(C)c1.
What is the InChIKey of 5-(4-chlorophenyl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6,6-dimethyl-2,5-dihydro-1,2,4-oxadiazine?
The InChIKey is GFCBVQRSDFGQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2/c1-13-11-27(12-23-13)17-10-9-16(24-20(17)28-4)19-25-18(21(2,3)29-26-19)14-5-7-15(22)8-6-14/h5-12,18H,1-4H3,(H,25,26).
What are the key properties of 5-(4-chlorophenyl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6,6-dimethyl-2,5-dihydro-1,2,4-oxadiazine?
5-(4-chlorophenyl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6,6-dimethyl-2,5-dihydro-1,2,4-oxadiazine has a molecular weight of 411.89 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6,6-dimethyl-2,5-dihydro-1,2,4-oxadiazine is sourced from PubChem (CID 126599763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).