4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-bromo-2-(1,2,4-triazol-1-yl)benzaldehyde;5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine

C46H46Br2N16O — CID 159906501

About 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-bromo-2-(1,2,4-triazol-1-yl)benzaldehyde;5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine

4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-bromo-2-(1,2,4-triazol-1-yl)benzaldehyde;5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine (PubChem CID 159906501) has the molecular formula C46H46Br2N16O and a molecular weight of 998.79 g/mol. Its IUPAC name is 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-bromo-2-(1,2,4-triazol-1-yl)benzaldehyde;5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-bromo-2-(1,2,4-triazol-1-yl)benzaldehyde;5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine
• PubChem CID: 159906501
• Molecular Formula: C46H46Br2N16O
• Molecular Weight: 998.79 g/mol
• Exact Mass: 996.24
• IUPAC Name: 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-bromo-2-(1,2,4-triazol-1-yl)benzaldehyde;5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine
• SMILES: CC(C)(C)Nc1ccc(-c2cnc(N)nc2)cc1N.CC(C)(C)n1c(-c2cc(Br)ccc2-n2cncn2)nc2cc(-c3cnc(N)nc3)ccc21.O=Cc1cc(Br)ccc1-n1cncn1
• InChI: InChI=1S/C23H21BrN8.C14H19N5.C9H6BrN3O/c1-23(2,3)32-20-6-4-14(15-10-27-22(25)28-11-15)8-18(20)30-21(32)17-9-16(24)5-7-19(17)31-13-26-12-29-31;1-14(2,3)19-12-5-4-9(6-11(12)15)10-7-17-13(16)18-8-10;10-8-1-2-9(7(3-8)4-14)13-6-11-5-12-13/h4-13H,1-3H3,(H2,25,27,28);4-8,19H,15H2,1-3H3,(H2,16,17,18);1-6H
• InChIKey: NWQIVBXEPDIHPA-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 237.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.79
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-bromo-2-(1,2,4-triazol-1-yl)benzaldehyde;5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine?

The IUPAC name of 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-bromo-2-(1,2,4-triazol-1-yl)benzaldehyde;5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine (CID 159906501) is 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-bromo-2-(1,2,4-triazol-1-yl)benzaldehyde;5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine.

What is the SMILES notation for 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-bromo-2-(1,2,4-triazol-1-yl)benzaldehyde;5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine?

The canonical SMILES for 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-bromo-2-(1,2,4-triazol-1-yl)benzaldehyde;5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine is CC(C)(C)Nc1ccc(-c2cnc(N)nc2)cc1N.CC(C)(C)n1c(-c2cc(Br)ccc2-n2cncn2)nc2cc(-c3cnc(N)nc3)ccc21.O=Cc1cc(Br)ccc1-n1cncn1.

What is the InChIKey of 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-bromo-2-(1,2,4-triazol-1-yl)benzaldehyde;5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine?

The InChIKey is NWQIVBXEPDIHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN8.C14H19N5.C9H6BrN3O/c1-23(2,3)32-20-6-4-14(15-10-27-22(25)28-11-15)8-18(20)30-21(32)17-9-16(24)5-7-19(17)31-13-26-12-29-31;1-14(2,3)19-12-5-4-9(6-11(12)15)10-7-17-13(16)18-8-10;10-8-1-2-9(7(3-8)4-14)13-6-11-5-12-13/h4-13H,1-3H3,(H2,25,27,28);4-8,19H,15H2,1-3H3,(H2,16,17,18);1-6H.

What are the key properties of 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-bromo-2-(1,2,4-triazol-1-yl)benzaldehyde;5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine?

4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-bromo-2-(1,2,4-triazol-1-yl)benzaldehyde;5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine has a molecular weight of 998.79 g/mol, XLogP of 9.20, 7 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-bromo-2-(1,2,4-triazol-1-yl)benzaldehyde;5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 159906501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).