3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-fluorobenzonitrile;3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzonitrile;4-fluoro-3-formylbenzonitrile;2-methyl-4H-imidazole

C59H52F2N18O — CID 162019379

About 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-fluorobenzonitrile;3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzonitrile;4-fluoro-3-formylbenzonitrile;2-methyl-4H-imidazole

3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-fluorobenzonitrile;3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzonitrile;4-fluoro-3-formylbenzonitrile;2-methyl-4H-imidazole (PubChem CID 162019379) has the molecular formula C59H52F2N18O and a molecular weight of 1067.19 g/mol. Its IUPAC name is 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-fluorobenzonitrile;3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzonitrile;4-fluoro-3-formylbenzonitrile;2-methyl-4H-imidazole.

Molecular Properties

• Compound Name: 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-fluorobenzonitrile;3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzonitrile;4-fluoro-3-formylbenzonitrile;2-methyl-4H-imidazole
• PubChem CID: 162019379
• Molecular Formula: C59H52F2N18O
• Molecular Weight: 1067.19 g/mol
• Exact Mass: 1066.45
• IUPAC Name: 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-fluorobenzonitrile;3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzonitrile;4-fluoro-3-formylbenzonitrile;2-methyl-4H-imidazole
• SMILES: CC(C)(C)n1c(-c2cc(C#N)ccc2F)nc2cc(-c3cnc(N)nc3)ccc21.CC1=NCC=N1.Cc1ncn(-c2ccc(C#N)cc2-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)n1.N#Cc1ccc(F)c(C=O)c1
• InChI: InChI=1S/C25H23N9.C22H19FN6.C8H4FNO.C4H6N2/c1-15-30-14-33(32-15)21-7-5-16(11-26)9-19(21)23-31-20-10-17(18-12-28-24(27)29-13-18)6-8-22(20)34(23)25(2,3)4;1-22(2,3)29-19-7-5-14(15-11-26-21(25)27-12-15)9-18(19)28-20(29)16-8-13(10-24)4-6-17(16)23;9-8-2-1-6(4-10)3-7(8)5-11;1-4-5-2-3-6-4/h5-10,12-14H,1-4H3,(H2,27,28,29);4-9,11-12H,1-3H3,(H2,25,26,27);1-3,5H;2H,3H2,1H3
• InChIKey: YUNUWUNTIKIYNB-UHFFFAOYSA-N
• XLogP: 10.77
• TPSA: 283.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 6
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.19
LogP ≤ 5	10.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-fluorobenzonitrile;3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzonitrile;4-fluoro-3-formylbenzonitrile;2-methyl-4H-imidazole?

The IUPAC name of 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-fluorobenzonitrile;3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzonitrile;4-fluoro-3-formylbenzonitrile;2-methyl-4H-imidazole (CID 162019379) is 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-fluorobenzonitrile;3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzonitrile;4-fluoro-3-formylbenzonitrile;2-methyl-4H-imidazole.

What is the SMILES notation for 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-fluorobenzonitrile;3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzonitrile;4-fluoro-3-formylbenzonitrile;2-methyl-4H-imidazole?

The canonical SMILES for 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-fluorobenzonitrile;3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzonitrile;4-fluoro-3-formylbenzonitrile;2-methyl-4H-imidazole is CC(C)(C)n1c(-c2cc(C#N)ccc2F)nc2cc(-c3cnc(N)nc3)ccc21.CC1=NCC=N1.Cc1ncn(-c2ccc(C#N)cc2-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)n1.N#Cc1ccc(F)c(C=O)c1.

What is the InChIKey of 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-fluorobenzonitrile;3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzonitrile;4-fluoro-3-formylbenzonitrile;2-methyl-4H-imidazole?

The InChIKey is YUNUWUNTIKIYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N9.C22H19FN6.C8H4FNO.C4H6N2/c1-15-30-14-33(32-15)21-7-5-16(11-26)9-19(21)23-31-20-10-17(18-12-28-24(27)29-13-18)6-8-22(20)34(23)25(2,3)4;1-22(2,3)29-19-7-5-14(15-11-26-21(25)27-12-15)9-18(19)28-20(29)16-8-13(10-24)4-6-17(16)23;9-8-2-1-6(4-10)3-7(8)5-11;1-4-5-2-3-6-4/h5-10,12-14H,1-4H3,(H2,27,28,29);4-9,11-12H,1-3H3,(H2,25,26,27);1-3,5H;2H,3H2,1H3.

What are the key properties of 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-fluorobenzonitrile;3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzonitrile;4-fluoro-3-formylbenzonitrile;2-methyl-4H-imidazole?

3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-fluorobenzonitrile;3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzonitrile;4-fluoro-3-formylbenzonitrile;2-methyl-4H-imidazole has a molecular weight of 1067.19 g/mol, XLogP of 10.77, 6 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-fluorobenzonitrile;3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzonitrile;4-fluoro-3-formylbenzonitrile;2-methyl-4H-imidazole is sourced from PubChem (CID 162019379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).