2-amino-3-tert-butylbenzimidazole-5-carbonitrile;2-amino-3-cyclobutyl-6-methylbenzimidazole-5-carbonitrile;2-amino-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile;6-bromo-1-cyclobutyl-2-methylbenzimidazole;6-chloro-1-(4-fluorophenyl)benzimidazol-2-amine;1-cyclobutyl-2-methyl-6-(trifluoromethyl)benzimidazole;6-methoxy-2-methyl-1-propan-2-ylbenzimidazole;methyl 2-amino-3-cyclobutylbenzimidazole-4-carboxylate

C101H108BrClF4N24O3 — CID 157438869

IUPAC2-amino-3-tert-butylbenzimidazole-5-carbonitrile;2-amino-3-cyclobutyl-6-methylbenzimidazole-5-carbonitrile;2-amino-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile;6-bromo-1-cyclobutyl-2-methylbenzimidazole;6-chloro-1-(4-fluorophenyl)benzimidazol-2-amine;1-cyclobutyl-2-methyl-6-(trifluoromethyl)benzimidazole;6-methoxy-2-methyl-1-propan-2-ylbenzimidazole;methyl 2-amino-3-cyclobutylbenzimidazole-4-carboxylate
SMILESCC(C)(C)n1c(N)nc2ccc(C#N)cc21.CC1(n2c(N)nc3ccc(C#N)cc32)CCC1.COC(=O)c1cccc2nc(N)n(C3CCC3)c12.COc1ccc2nc(C)n(C(C)C)c2c1.Cc1cc2nc(N)n(C3CCC3)c2cc1C#N.Cc1nc2ccc(Br)cc2n1C1CCC1.Cc1nc2ccc(C(F)(F)F)cc2n1C1CCC1.Nc1nc2ccc(Cl)cc2n1-c1ccc(F)cc1
InChIInChI=1S/C13H9ClFN3.C13H13F3N2.2C13H14N4.C13H15N3O2.C12H13BrN2.C12H14N4.C12H16N2O/c14-8-1-6-11-12(7-8)18(13(16)17-11)10-4-2-9(15)3-5-10;1-8-17-11-6-5-9(13(14,15)16)7-12(11)18(8)10-3-2-4-10;1-13(5-2-6-13)17-11-7-9(8-14)3-4-10(11)16-12(17)15;1-8-5-11-12(6-9(8)7-14)17(13(15)16-11)10-3-2-4-10;1-18-12(17)9-6-3-7-10-11(9)16(13(14)15-10)8-4-2-5-8;1-8-14-11-6-5-9(13)7-12(11)15(8)10-3-2-4-10;1-12(2,3)16-10-6-8(7-13)4-5-9(10)15-11(16)14;1-8(2)14-9(3)13-11-6-5-10(15-4)7-12(11)14/h1-7H,(H2,16,17);5-7,10H,2-4H2,1H3;3-4,7H,2,5-6H2,1H3,(H2,15,16);5-6,10H,2-4H2,1H3,(H2,15,16);3,6-8H,2,4-5H2,1H3,(H2,14,15);5-7,10H,2-4H2,1H3;4-6H,1-3H3,(H2,14,15);5-8H,1-4H3
InChIKeyBRKUCMOMSLMUHZ-UHFFFAOYSA-N
MW1897.49 g/mol
LogP23.54
Rot. Bonds9

About 2-amino-3-tert-butylbenzimidazole-5-carbonitrile;2-amino-3-cyclobutyl-6-methylbenzimidazole-5-carbonitrile;2-amino-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile;6-bromo-1-cyclobutyl-2-methylbenzimidazole;6-chloro-1-(4-fluorophenyl)benzimidazol-2-amine;1-cyclobutyl-2-methyl-6-(trifluoromethyl)benzimidazole;6-methoxy-2-methyl-1-propan-2-ylbenzimidazole;methyl 2-amino-3-cyclobutylbenzimidazole-4-carboxylate

2-amino-3-tert-butylbenzimidazole-5-carbonitrile;2-amino-3-cyclobutyl-6-methylbenzimidazole-5-carbonitrile;2-amino-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile;6-bromo-1-cyclobutyl-2-methylbenzimidazole;6-chloro-1-(4-fluorophenyl)benzimidazol-2-amine;1-cyclobutyl-2-methyl-6-(trifluoromethyl)benzimidazole;6-methoxy-2-methyl-1-propan-2-ylbenzimidazole;methyl 2-amino-3-cyclobutylbenzimidazole-4-carboxylate (PubChem CID 157438869) has the molecular formula C101H108BrClF4N24O3 and a molecular weight of 1897.49 g/mol. Its IUPAC name is 2-amino-3-tert-butylbenzimidazole-5-carbonitrile;2-amino-3-cyclobutyl-6-methylbenzimidazole-5-carbonitrile;2-amino-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile;6-bromo-1-cyclobutyl-2-methylbenzimidazole;6-chloro-1-(4-fluorophenyl)benzimidazol-2-amine;1-cyclobutyl-2-methyl-6-(trifluoromethyl)benzimidazole;6-methoxy-2-methyl-1-propan-2-ylbenzimidazole;methyl 2-amino-3-cyclobutylbenzimidazole-4-carboxylate.

Molecular Properties

Compound Name2-amino-3-tert-butylbenzimidazole-5-carbonitrile;2-amino-3-cyclobutyl-6-methylbenzimidazole-5-carbonitrile;2-amino-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile;6-bromo-1-cyclobutyl-2-methylbenzimidazole;6-chloro-1-(4-fluorophenyl)benzimidazol-2-amine;1-cyclobutyl-2-methyl-6-(trifluoromethyl)benzimidazole;6-methoxy-2-methyl-1-propan-2-ylbenzimidazole;methyl 2-amino-3-cyclobutylbenzimidazole-4-carboxylate
PubChem CID157438869
Molecular FormulaC101H108BrClF4N24O3
Molecular Weight1897.49 g/mol
Exact Mass1894.78
IUPAC Name2-amino-3-tert-butylbenzimidazole-5-carbonitrile;2-amino-3-cyclobutyl-6-methylbenzimidazole-5-carbonitrile;2-amino-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile;6-bromo-1-cyclobutyl-2-methylbenzimidazole;6-chloro-1-(4-fluorophenyl)benzimidazol-2-amine;1-cyclobutyl-2-methyl-6-(trifluoromethyl)benzimidazole;6-methoxy-2-methyl-1-propan-2-ylbenzimidazole;methyl 2-amino-3-cyclobutylbenzimidazole-4-carboxylate
SMILESCC(C)(C)n1c(N)nc2ccc(C#N)cc21.CC1(n2c(N)nc3ccc(C#N)cc32)CCC1.COC(=O)c1cccc2nc(N)n(C3CCC3)c12.COc1ccc2nc(C)n(C(C)C)c2c1.Cc1cc2nc(N)n(C3CCC3)c2cc1C#N.Cc1nc2ccc(Br)cc2n1C1CCC1.Cc1nc2ccc(C(F)(F)F)cc2n1C1CCC1.Nc1nc2ccc(Cl)cc2n1-c1ccc(F)cc1
InChIInChI=1S/C13H9ClFN3.C13H13F3N2.2C13H14N4.C13H15N3O2.C12H13BrN2.C12H14N4.C12H16N2O/c14-8-1-6-11-12(7-8)18(13(16)17-11)10-4-2-9(15)3-5-10;1-8-17-11-6-5-9(13(14,15)16)7-12(11)18(8)10-3-2-4-10;1-13(5-2-6-13)17-11-7-9(8-14)3-4-10(11)16-12(17)15;1-8-5-11-12(6-9(8)7-14)17(13(15)16-11)10-3-2-4-10;1-18-12(17)9-6-3-7-10-11(9)16(13(14)15-10)8-4-2-5-8;1-8-14-11-6-5-9(13)7-12(11)15(8)10-3-2-4-10;1-12(2,3)16-10-6-8(7-13)4-5-9(10)15-11(16)14;1-8(2)14-9(3)13-11-6-5-10(15-4)7-12(11)14/h1-7H,(H2,16,17);5-7,10H,2-4H2,1H3;3-4,7H,2,5-6H2,1H3,(H2,15,16);5-6,10H,2-4H2,1H3,(H2,15,16);3,6-8H,2,4-5H2,1H3,(H2,14,15);5-7,10H,2-4H2,1H3;4-6H,1-3H3,(H2,14,15);5-8H,1-4H3
InChIKeyBRKUCMOMSLMUHZ-UHFFFAOYSA-N
XLogP23.54
TPSA379.56 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds9
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001897.49
LogP ≤ 523.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Analyze 2-amino-3-tert-butylbenzimidazole-5-carbonitrile;2-amino-3-cyclobutyl-6-methylbenzimidazole-5-carbonitrile;2-amino-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile;6-bromo-1-cyclobutyl-2-methylbenzimidazole;6-chloro-1-(4-fluorophenyl)benzimidazol-2-amine;1-cyclobutyl-2-methyl-6-(trifluoromethyl)benzimidazole;6-methoxy-2-methyl-1-propan-2-ylbenzimidazole;methyl 2-amino-3-cyclobutylbenzimidazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-tert-butylbenzimidazole-5-carbonitrile;2-amino-3-cyclobutyl-6-methylbenzimidazole-5-carbonitrile;2-amino-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile;6-bromo-1-cyclobutyl-2-methylbenzimidazole;6-chloro-1-(4-fluorophenyl)benzimidazol-2-amine;1-cyclobutyl-2-methyl-6-(trifluoromethyl)benzimidazole;6-methoxy-2-methyl-1-propan-2-ylbenzimidazole;methyl 2-amino-3-cyclobutylbenzimidazole-4-carboxylate?
The IUPAC name of 2-amino-3-tert-butylbenzimidazole-5-carbonitrile;2-amino-3-cyclobutyl-6-methylbenzimidazole-5-carbonitrile;2-amino-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile;6-bromo-1-cyclobutyl-2-methylbenzimidazole;6-chloro-1-(4-fluorophenyl)benzimidazol-2-amine;1-cyclobutyl-2-methyl-6-(trifluoromethyl)benzimidazole;6-methoxy-2-methyl-1-propan-2-ylbenzimidazole;methyl 2-amino-3-cyclobutylbenzimidazole-4-carboxylate (CID 157438869) is 2-amino-3-tert-butylbenzimidazole-5-carbonitrile;2-amino-3-cyclobutyl-6-methylbenzimidazole-5-carbonitrile;2-amino-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile;6-bromo-1-cyclobutyl-2-methylbenzimidazole;6-chloro-1-(4-fluorophenyl)benzimidazol-2-amine;1-cyclobutyl-2-methyl-6-(trifluoromethyl)benzimidazole;6-methoxy-2-methyl-1-propan-2-ylbenzimidazole;methyl 2-amino-3-cyclobutylbenzimidazole-4-carboxylate.
What is the SMILES notation for 2-amino-3-tert-butylbenzimidazole-5-carbonitrile;2-amino-3-cyclobutyl-6-methylbenzimidazole-5-carbonitrile;2-amino-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile;6-bromo-1-cyclobutyl-2-methylbenzimidazole;6-chloro-1-(4-fluorophenyl)benzimidazol-2-amine;1-cyclobutyl-2-methyl-6-(trifluoromethyl)benzimidazole;6-methoxy-2-methyl-1-propan-2-ylbenzimidazole;methyl 2-amino-3-cyclobutylbenzimidazole-4-carboxylate?
The canonical SMILES for 2-amino-3-tert-butylbenzimidazole-5-carbonitrile;2-amino-3-cyclobutyl-6-methylbenzimidazole-5-carbonitrile;2-amino-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile;6-bromo-1-cyclobutyl-2-methylbenzimidazole;6-chloro-1-(4-fluorophenyl)benzimidazol-2-amine;1-cyclobutyl-2-methyl-6-(trifluoromethyl)benzimidazole;6-methoxy-2-methyl-1-propan-2-ylbenzimidazole;methyl 2-amino-3-cyclobutylbenzimidazole-4-carboxylate is CC(C)(C)n1c(N)nc2ccc(C#N)cc21.CC1(n2c(N)nc3ccc(C#N)cc32)CCC1.COC(=O)c1cccc2nc(N)n(C3CCC3)c12.COc1ccc2nc(C)n(C(C)C)c2c1.Cc1cc2nc(N)n(C3CCC3)c2cc1C#N.Cc1nc2ccc(Br)cc2n1C1CCC1.Cc1nc2ccc(C(F)(F)F)cc2n1C1CCC1.Nc1nc2ccc(Cl)cc2n1-c1ccc(F)cc1.
What is the InChIKey of 2-amino-3-tert-butylbenzimidazole-5-carbonitrile;2-amino-3-cyclobutyl-6-methylbenzimidazole-5-carbonitrile;2-amino-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile;6-bromo-1-cyclobutyl-2-methylbenzimidazole;6-chloro-1-(4-fluorophenyl)benzimidazol-2-amine;1-cyclobutyl-2-methyl-6-(trifluoromethyl)benzimidazole;6-methoxy-2-methyl-1-propan-2-ylbenzimidazole;methyl 2-amino-3-cyclobutylbenzimidazole-4-carboxylate?
The InChIKey is BRKUCMOMSLMUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFN3.C13H13F3N2.2C13H14N4.C13H15N3O2.C12H13BrN2.C12H14N4.C12H16N2O/c14-8-1-6-11-12(7-8)18(13(16)17-11)10-4-2-9(15)3-5-10;1-8-17-11-6-5-9(13(14,15)16)7-12(11)18(8)10-3-2-4-10;1-13(5-2-6-13)17-11-7-9(8-14)3-4-10(11)16-12(17)15;1-8-5-11-12(6-9(8)7-14)17(13(15)16-11)10-3-2-4-10;1-18-12(17)9-6-3-7-10-11(9)16(13(14)15-10)8-4-2-5-8;1-8-14-11-6-5-9(13)7-12(11)15(8)10-3-2-4-10;1-12(2,3)16-10-6-8(7-13)4-5-9(10)15-11(16)14;1-8(2)14-9(3)13-11-6-5-10(15-4)7-12(11)14/h1-7H,(H2,16,17);5-7,10H,2-4H2,1H3;3-4,7H,2,5-6H2,1H3,(H2,15,16);5-6,10H,2-4H2,1H3,(H2,15,16);3,6-8H,2,4-5H2,1H3,(H2,14,15);5-7,10H,2-4H2,1H3;4-6H,1-3H3,(H2,14,15);5-8H,1-4H3.
What are the key properties of 2-amino-3-tert-butylbenzimidazole-5-carbonitrile;2-amino-3-cyclobutyl-6-methylbenzimidazole-5-carbonitrile;2-amino-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile;6-bromo-1-cyclobutyl-2-methylbenzimidazole;6-chloro-1-(4-fluorophenyl)benzimidazol-2-amine;1-cyclobutyl-2-methyl-6-(trifluoromethyl)benzimidazole;6-methoxy-2-methyl-1-propan-2-ylbenzimidazole;methyl 2-amino-3-cyclobutylbenzimidazole-4-carboxylate?
2-amino-3-tert-butylbenzimidazole-5-carbonitrile;2-amino-3-cyclobutyl-6-methylbenzimidazole-5-carbonitrile;2-amino-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile;6-bromo-1-cyclobutyl-2-methylbenzimidazole;6-chloro-1-(4-fluorophenyl)benzimidazol-2-amine;1-cyclobutyl-2-methyl-6-(trifluoromethyl)benzimidazole;6-methoxy-2-methyl-1-propan-2-ylbenzimidazole;methyl 2-amino-3-cyclobutylbenzimidazole-4-carboxylate has a molecular weight of 1897.49 g/mol, XLogP of 23.54, 9 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-tert-butylbenzimidazole-5-carbonitrile;2-amino-3-cyclobutyl-6-methylbenzimidazole-5-carbonitrile;2-amino-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile;6-bromo-1-cyclobutyl-2-methylbenzimidazole;6-chloro-1-(4-fluorophenyl)benzimidazol-2-amine;1-cyclobutyl-2-methyl-6-(trifluoromethyl)benzimidazole;6-methoxy-2-methyl-1-propan-2-ylbenzimidazole;methyl 2-amino-3-cyclobutylbenzimidazole-4-carboxylate is sourced from PubChem (CID 157438869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).