1,6-dimethylbenzimidazole;3,5-dimethyl-1H-benzimidazol-2-one;3,6-dimethylimidazo[1,2-a]pyridine;1,6-dimethylindazole;1,6-dimethylindole;2,5-dimethyl-1,3-oxazole;3,5-dimethylpyrazolo[1,5-a]pyridine;3,6-dimethyl-[1,2,4]triazolo[4,3-a]pyridine;1-ethanimidoyl-5-methylpyridin-2-imine

C76H88N18O2 — CID 161366705

IUPAC1,6-dimethylbenzimidazole;3,5-dimethyl-1H-benzimidazol-2-one;3,6-dimethylimidazo[1,2-a]pyridine;1,6-dimethylindazole;1,6-dimethylindole;2,5-dimethyl-1,3-oxazole;3,5-dimethylpyrazolo[1,5-a]pyridine;3,6-dimethyl-[1,2,4]triazolo[4,3-a]pyridine;1-ethanimidoyl-5-methylpyridin-2-imine
SMILESCc1ccc2[nH]c(=O)n(C)c2c1.Cc1ccc2ccn(C)c2c1.Cc1ccc2cnn(C)c2c1.Cc1ccc2ncc(C)n2c1.Cc1ccc2ncn(C)c2c1.Cc1ccc2nnc(C)n2c1.Cc1ccn2ncc(C)c2c1.Cc1cnc(C)o1.[H]/N=C(\C)n1cc(C)cc/c1=N\[H]
InChIInChI=1S/C10H11N.C9H10N2O.4C9H10N2.C8H9N3.C8H11N3.C5H7NO/c1-8-3-4-9-5-6-11(2)10(9)7-8;1-6-3-4-7-8(5-6)11(2)9(12)10-7;1-7-3-4-9-10-5-8(2)11(9)6-7;1-7-3-4-8-9(5-7)11(2)6-10-8;1-7-3-4-8-6-10-11(2)9(8)5-7;1-7-3-4-11-9(5-7)8(2)6-10-11;1-6-3-4-8-10-9-7(2)11(8)5-6;1-6-3-4-8(10)11(5-6)7(2)9;1-4-3-6-5(2)7-4/h3-7H,1-2H3;3-5H,1-2H3,(H,10,12);4*3-6H,1-2H3;3-5H,1-2H3;3-5,9-10H,1-2H3;3H,1-2H3/b;;;;;;;9-7+,10-8+;
InChIKeyVPXILGJLSBNEIZ-QEXUTBKUSA-N
MW1285.66 g/mol
LogP15.09
Rot. Bonds

About 1,6-dimethylbenzimidazole;3,5-dimethyl-1H-benzimidazol-2-one;3,6-dimethylimidazo[1,2-a]pyridine;1,6-dimethylindazole;1,6-dimethylindole;2,5-dimethyl-1,3-oxazole;3,5-dimethylpyrazolo[1,5-a]pyridine;3,6-dimethyl-[1,2,4]triazolo[4,3-a]pyridine;1-ethanimidoyl-5-methylpyridin-2-imine

1,6-dimethylbenzimidazole;3,5-dimethyl-1H-benzimidazol-2-one;3,6-dimethylimidazo[1,2-a]pyridine;1,6-dimethylindazole;1,6-dimethylindole;2,5-dimethyl-1,3-oxazole;3,5-dimethylpyrazolo[1,5-a]pyridine;3,6-dimethyl-[1,2,4]triazolo[4,3-a]pyridine;1-ethanimidoyl-5-methylpyridin-2-imine (PubChem CID 161366705) has the molecular formula C76H88N18O2 and a molecular weight of 1285.66 g/mol. Its IUPAC name is 1,6-dimethylbenzimidazole;3,5-dimethyl-1H-benzimidazol-2-one;3,6-dimethylimidazo[1,2-a]pyridine;1,6-dimethylindazole;1,6-dimethylindole;2,5-dimethyl-1,3-oxazole;3,5-dimethylpyrazolo[1,5-a]pyridine;3,6-dimethyl-[1,2,4]triazolo[4,3-a]pyridine;1-ethanimidoyl-5-methylpyridin-2-imine.

Molecular Properties

Compound Name1,6-dimethylbenzimidazole;3,5-dimethyl-1H-benzimidazol-2-one;3,6-dimethylimidazo[1,2-a]pyridine;1,6-dimethylindazole;1,6-dimethylindole;2,5-dimethyl-1,3-oxazole;3,5-dimethylpyrazolo[1,5-a]pyridine;3,6-dimethyl-[1,2,4]triazolo[4,3-a]pyridine;1-ethanimidoyl-5-methylpyridin-2-imine
PubChem CID161366705
Molecular FormulaC76H88N18O2
Molecular Weight1285.66 g/mol
Exact Mass1284.73
IUPAC Name1,6-dimethylbenzimidazole;3,5-dimethyl-1H-benzimidazol-2-one;3,6-dimethylimidazo[1,2-a]pyridine;1,6-dimethylindazole;1,6-dimethylindole;2,5-dimethyl-1,3-oxazole;3,5-dimethylpyrazolo[1,5-a]pyridine;3,6-dimethyl-[1,2,4]triazolo[4,3-a]pyridine;1-ethanimidoyl-5-methylpyridin-2-imine
SMILESCc1ccc2[nH]c(=O)n(C)c2c1.Cc1ccc2ccn(C)c2c1.Cc1ccc2cnn(C)c2c1.Cc1ccc2ncc(C)n2c1.Cc1ccc2ncn(C)c2c1.Cc1ccc2nnc(C)n2c1.Cc1ccn2ncc(C)c2c1.Cc1cnc(C)o1.[H]/N=C(\C)n1cc(C)cc/c1=N\[H]
InChIInChI=1S/C10H11N.C9H10N2O.4C9H10N2.C8H9N3.C8H11N3.C5H7NO/c1-8-3-4-9-5-6-11(2)10(9)7-8;1-6-3-4-7-8(5-6)11(2)9(12)10-7;1-7-3-4-9-10-5-8(2)11(9)6-7;1-7-3-4-8-9(5-7)11(2)6-10-8;1-7-3-4-8-6-10-11(2)9(8)5-7;1-7-3-4-11-9(5-7)8(2)6-10-11;1-6-3-4-8-10-9-7(2)11(8)5-6;1-6-3-4-8(10)11(5-6)7(2)9;1-4-3-6-5(2)7-4/h3-7H,1-2H3;3-5H,1-2H3,(H,10,12);4*3-6H,1-2H3;3-5H,1-2H3;3-5,9-10H,1-2H3;3H,1-2H3/b;;;;;;;9-7+,10-8+;
InChIKeyVPXILGJLSBNEIZ-QEXUTBKUSA-N
XLogP15.09
TPSA221.81 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001285.66
LogP ≤ 515.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1,6-dimethylbenzimidazole;3,5-dimethyl-1H-benzimidazol-2-one;3,6-dimethylimidazo[1,2-a]pyridine;1,6-dimethylindazole;1,6-dimethylindole;2,5-dimethyl-1,3-oxazole;3,5-dimethylpyrazolo[1,5-a]pyridine;3,6-dimethyl-[1,2,4]triazolo[4,3-a]pyridine;1-ethanimidoyl-5-methylpyridin-2-imine with MolForge

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Related Compounds

US20240025884, Example 247
CID 170672753
US20240025884, Example 259
CID 170672754
US20240025884, Example 257
CID 170672994
US20240025884, Example 241
CID 170672998
US20240025884, Example 258
CID 170673239
US20240025884, Example 242
CID 170673245
1-benzyl-2-(2-methylpropyl)imidazole;3-cyclopentyl-1-(2-methylpropyl)pyrazole;3-(1,1-difluoroethyl)-1-(2,2-dimethylpropyl)pyrazole;2-[(2S)-3,3-dimethylbutan-2-yl]pyrimidine;1-(3,3-dimethylbutyl)pyrazole;2-(3,3-dimethylbutyl)pyrimidine;bis(2-(2,2-dimethylpropyl)imidazo[1,2-a]pyridine);2-(2,2-dimethylpropyl)-5-methyl-1,3,4-oxadiazole;2-(2,2-dimethylpropyl)-5-methyl-1,3-oxazole;1-(2,2-dimethylpropyl)-4-methylpyrazole;3-(2,2-dimethylpropyl)-1-methylpyrazole;2-(2,2-dimethylpropyl)quinoline;1-ethyl-3-(2-methylpropyl)pyrazole;1-(1-fluoroethyl)-3-(2-methylpropyl)pyrazole;1-methyl-2-(2-methylpropyl)imidazole;1-methyl-4-(2-methylpropyl)imidazole;4-methyl-2-(2-methylpropyl)-2H-imidazole;1-methyl-4-(2-methylpropyl)pyrazole
CID 161973202
(8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-22-fluoro-15-methoxy-13,18-dimethyl-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one
CID 172399403
(8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-[(1R,4R)-5-(2-fluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-15-ethoxy-22-fluoro-13,18-dimethyl-5,7,10,13,17,19,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one
CID 172399604
(8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-[3-(1,3-oxazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-22-fluoro-15-methoxy-13,18-dimethyl-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one
CID 176675536
(8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-[4-(1,3-oxazol-5-yl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-22-fluoro-15-methoxy-13,18-dimethyl-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one
CID 176884103
8-ethynyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyridine;8-methoxy-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyrazine;N-[5-methyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]acetamide
CID 87327269

Frequently Asked Questions

What is the IUPAC name of 1,6-dimethylbenzimidazole;3,5-dimethyl-1H-benzimidazol-2-one;3,6-dimethylimidazo[1,2-a]pyridine;1,6-dimethylindazole;1,6-dimethylindole;2,5-dimethyl-1,3-oxazole;3,5-dimethylpyrazolo[1,5-a]pyridine;3,6-dimethyl-[1,2,4]triazolo[4,3-a]pyridine;1-ethanimidoyl-5-methylpyridin-2-imine?
The IUPAC name of 1,6-dimethylbenzimidazole;3,5-dimethyl-1H-benzimidazol-2-one;3,6-dimethylimidazo[1,2-a]pyridine;1,6-dimethylindazole;1,6-dimethylindole;2,5-dimethyl-1,3-oxazole;3,5-dimethylpyrazolo[1,5-a]pyridine;3,6-dimethyl-[1,2,4]triazolo[4,3-a]pyridine;1-ethanimidoyl-5-methylpyridin-2-imine (CID 161366705) is 1,6-dimethylbenzimidazole;3,5-dimethyl-1H-benzimidazol-2-one;3,6-dimethylimidazo[1,2-a]pyridine;1,6-dimethylindazole;1,6-dimethylindole;2,5-dimethyl-1,3-oxazole;3,5-dimethylpyrazolo[1,5-a]pyridine;3,6-dimethyl-[1,2,4]triazolo[4,3-a]pyridine;1-ethanimidoyl-5-methylpyridin-2-imine.
What is the SMILES notation for 1,6-dimethylbenzimidazole;3,5-dimethyl-1H-benzimidazol-2-one;3,6-dimethylimidazo[1,2-a]pyridine;1,6-dimethylindazole;1,6-dimethylindole;2,5-dimethyl-1,3-oxazole;3,5-dimethylpyrazolo[1,5-a]pyridine;3,6-dimethyl-[1,2,4]triazolo[4,3-a]pyridine;1-ethanimidoyl-5-methylpyridin-2-imine?
The canonical SMILES for 1,6-dimethylbenzimidazole;3,5-dimethyl-1H-benzimidazol-2-one;3,6-dimethylimidazo[1,2-a]pyridine;1,6-dimethylindazole;1,6-dimethylindole;2,5-dimethyl-1,3-oxazole;3,5-dimethylpyrazolo[1,5-a]pyridine;3,6-dimethyl-[1,2,4]triazolo[4,3-a]pyridine;1-ethanimidoyl-5-methylpyridin-2-imine is Cc1ccc2[nH]c(=O)n(C)c2c1.Cc1ccc2ccn(C)c2c1.Cc1ccc2cnn(C)c2c1.Cc1ccc2ncc(C)n2c1.Cc1ccc2ncn(C)c2c1.Cc1ccc2nnc(C)n2c1.Cc1ccn2ncc(C)c2c1.Cc1cnc(C)o1.[H]/N=C(\C)n1cc(C)cc/c1=N\[H].
What is the InChIKey of 1,6-dimethylbenzimidazole;3,5-dimethyl-1H-benzimidazol-2-one;3,6-dimethylimidazo[1,2-a]pyridine;1,6-dimethylindazole;1,6-dimethylindole;2,5-dimethyl-1,3-oxazole;3,5-dimethylpyrazolo[1,5-a]pyridine;3,6-dimethyl-[1,2,4]triazolo[4,3-a]pyridine;1-ethanimidoyl-5-methylpyridin-2-imine?
The InChIKey is VPXILGJLSBNEIZ-QEXUTBKUSA-N. The full InChI is InChI=1S/C10H11N.C9H10N2O.4C9H10N2.C8H9N3.C8H11N3.C5H7NO/c1-8-3-4-9-5-6-11(2)10(9)7-8;1-6-3-4-7-8(5-6)11(2)9(12)10-7;1-7-3-4-9-10-5-8(2)11(9)6-7;1-7-3-4-8-9(5-7)11(2)6-10-8;1-7-3-4-8-6-10-11(2)9(8)5-7;1-7-3-4-11-9(5-7)8(2)6-10-11;1-6-3-4-8-10-9-7(2)11(8)5-6;1-6-3-4-8(10)11(5-6)7(2)9;1-4-3-6-5(2)7-4/h3-7H,1-2H3;3-5H,1-2H3,(H,10,12);4*3-6H,1-2H3;3-5H,1-2H3;3-5,9-10H,1-2H3;3H,1-2H3/b;;;;;;;9-7+,10-8+;.
What are the key properties of 1,6-dimethylbenzimidazole;3,5-dimethyl-1H-benzimidazol-2-one;3,6-dimethylimidazo[1,2-a]pyridine;1,6-dimethylindazole;1,6-dimethylindole;2,5-dimethyl-1,3-oxazole;3,5-dimethylpyrazolo[1,5-a]pyridine;3,6-dimethyl-[1,2,4]triazolo[4,3-a]pyridine;1-ethanimidoyl-5-methylpyridin-2-imine?
1,6-dimethylbenzimidazole;3,5-dimethyl-1H-benzimidazol-2-one;3,6-dimethylimidazo[1,2-a]pyridine;1,6-dimethylindazole;1,6-dimethylindole;2,5-dimethyl-1,3-oxazole;3,5-dimethylpyrazolo[1,5-a]pyridine;3,6-dimethyl-[1,2,4]triazolo[4,3-a]pyridine;1-ethanimidoyl-5-methylpyridin-2-imine has a molecular weight of 1285.66 g/mol, XLogP of 15.09, 0 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethylbenzimidazole;3,5-dimethyl-1H-benzimidazol-2-one;3,6-dimethylimidazo[1,2-a]pyridine;1,6-dimethylindazole;1,6-dimethylindole;2,5-dimethyl-1,3-oxazole;3,5-dimethylpyrazolo[1,5-a]pyridine;3,6-dimethyl-[1,2,4]triazolo[4,3-a]pyridine;1-ethanimidoyl-5-methylpyridin-2-imine is sourced from PubChem (CID 161366705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).