2-bromo-3-methylpyridine;tert-butyl 4-benzoyl-2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(3-methyl-2-pyridinyl)-phenylmethanol;methane

C62H63BrN8O6 — CID 158934042

IUPAC2-bromo-3-methylpyridine;tert-butyl 4-benzoyl-2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(3-methyl-2-pyridinyl)-phenylmethanol;methane
SMILESC.Cc1cccnc1Br.Cc1cccnc1C(O)(c1ccccc1)c1cc(-c2c(C)noc2C)cc2[nH]c(C3CC3)nc12.Cc1noc(C)c1-c1cc(C(=O)c2ccccc2)c2nc(C3CC3)n(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C28H26N4O2.C27H27N3O4.C6H6BrN.CH4/c1-16-8-7-13-29-26(16)28(33,21-9-5-4-6-10-21)22-14-20(24-17(2)32-34-18(24)3)15-23-25(22)31-27(30-23)19-11-12-19;1-15-22(16(2)34-29-15)19-13-20(24(31)17-9-7-6-8-10-17)23-21(14-19)30(25(28-23)18-11-12-18)26(32)33-27(3,4)5;1-5-3-2-4-8-6(5)7;/h4-10,13-15,19,33H,11-12H2,1-3H3,(H,30,31);6-10,13-14,18H,11-12H2,1-5H3;2-4H,1H3;1H4
InChIKeyJJKVAJVOUFEYDT-UHFFFAOYSA-N
MW1096.14 g/mol
LogP14.69
Rot. Bonds9

About 2-bromo-3-methylpyridine;tert-butyl 4-benzoyl-2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(3-methyl-2-pyridinyl)-phenylmethanol;methane

2-bromo-3-methylpyridine;tert-butyl 4-benzoyl-2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(3-methyl-2-pyridinyl)-phenylmethanol;methane (PubChem CID 158934042) has the molecular formula C62H63BrN8O6 and a molecular weight of 1096.14 g/mol. Its IUPAC name is 2-bromo-3-methylpyridine;tert-butyl 4-benzoyl-2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(3-methyl-2-pyridinyl)-phenylmethanol;methane.

Molecular Properties

Compound Name2-bromo-3-methylpyridine;tert-butyl 4-benzoyl-2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(3-methyl-2-pyridinyl)-phenylmethanol;methane
PubChem CID158934042
Molecular FormulaC62H63BrN8O6
Molecular Weight1096.14 g/mol
Exact Mass1094.41
IUPAC Name2-bromo-3-methylpyridine;tert-butyl 4-benzoyl-2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(3-methyl-2-pyridinyl)-phenylmethanol;methane
SMILESC.Cc1cccnc1Br.Cc1cccnc1C(O)(c1ccccc1)c1cc(-c2c(C)noc2C)cc2[nH]c(C3CC3)nc12.Cc1noc(C)c1-c1cc(C(=O)c2ccccc2)c2nc(C3CC3)n(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C28H26N4O2.C27H27N3O4.C6H6BrN.CH4/c1-16-8-7-13-29-26(16)28(33,21-9-5-4-6-10-21)22-14-20(24-17(2)32-34-18(24)3)15-23-25(22)31-27(30-23)19-11-12-19;1-15-22(16(2)34-29-15)19-13-20(24(31)17-9-7-6-8-10-17)23-21(14-19)30(25(28-23)18-11-12-18)26(32)33-27(3,4)5;1-5-3-2-4-8-6(5)7;/h4-10,13-15,19,33H,11-12H2,1-3H3,(H,30,31);6-10,13-14,18H,11-12H2,1-5H3;2-4H,1H3;1H4
InChIKeyJJKVAJVOUFEYDT-UHFFFAOYSA-N
XLogP14.69
TPSA187.94 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001096.14
LogP ≤ 514.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-bromo-3-methylpyridine;tert-butyl 4-benzoyl-2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(3-methyl-2-pyridinyl)-phenylmethanol;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methylpyridine;tert-butyl 4-benzoyl-2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(3-methyl-2-pyridinyl)-phenylmethanol;methane?
The IUPAC name of 2-bromo-3-methylpyridine;tert-butyl 4-benzoyl-2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(3-methyl-2-pyridinyl)-phenylmethanol;methane (CID 158934042) is 2-bromo-3-methylpyridine;tert-butyl 4-benzoyl-2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(3-methyl-2-pyridinyl)-phenylmethanol;methane.
What is the SMILES notation for 2-bromo-3-methylpyridine;tert-butyl 4-benzoyl-2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(3-methyl-2-pyridinyl)-phenylmethanol;methane?
The canonical SMILES for 2-bromo-3-methylpyridine;tert-butyl 4-benzoyl-2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(3-methyl-2-pyridinyl)-phenylmethanol;methane is C.Cc1cccnc1Br.Cc1cccnc1C(O)(c1ccccc1)c1cc(-c2c(C)noc2C)cc2[nH]c(C3CC3)nc12.Cc1noc(C)c1-c1cc(C(=O)c2ccccc2)c2nc(C3CC3)n(C(=O)OC(C)(C)C)c2c1.
What is the InChIKey of 2-bromo-3-methylpyridine;tert-butyl 4-benzoyl-2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(3-methyl-2-pyridinyl)-phenylmethanol;methane?
The InChIKey is JJKVAJVOUFEYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O2.C27H27N3O4.C6H6BrN.CH4/c1-16-8-7-13-29-26(16)28(33,21-9-5-4-6-10-21)22-14-20(24-17(2)32-34-18(24)3)15-23-25(22)31-27(30-23)19-11-12-19;1-15-22(16(2)34-29-15)19-13-20(24(31)17-9-7-6-8-10-17)23-21(14-19)30(25(28-23)18-11-12-18)26(32)33-27(3,4)5;1-5-3-2-4-8-6(5)7;/h4-10,13-15,19,33H,11-12H2,1-3H3,(H,30,31);6-10,13-14,18H,11-12H2,1-5H3;2-4H,1H3;1H4.
What are the key properties of 2-bromo-3-methylpyridine;tert-butyl 4-benzoyl-2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(3-methyl-2-pyridinyl)-phenylmethanol;methane?
2-bromo-3-methylpyridine;tert-butyl 4-benzoyl-2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(3-methyl-2-pyridinyl)-phenylmethanol;methane has a molecular weight of 1096.14 g/mol, XLogP of 14.69, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methylpyridine;tert-butyl 4-benzoyl-2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(3-methyl-2-pyridinyl)-phenylmethanol;methane is sourced from PubChem (CID 158934042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).