5-[5-(2-aminopyrimidin-4-yl)-2-[1-[(3,4-dichlorophenyl)methylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol

C24H23Cl3N6O — CID 22185451

About 5-[5-(2-aminopyrimidin-4-yl)-2-[1-[(3,4-dichlorophenyl)methylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol

5-[5-(2-aminopyrimidin-4-yl)-2-[1-[(3,4-dichlorophenyl)methylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol (PubChem CID 22185451) has the molecular formula C24H23Cl3N6O and a molecular weight of 517.85 g/mol. Its IUPAC name is 5-[5-(2-aminopyrimidin-4-yl)-2-[1-[(3,4-dichlorophenyl)methylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol.

Molecular Properties

• Compound Name: 5-[5-(2-aminopyrimidin-4-yl)-2-[1-[(3,4-dichlorophenyl)methylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol
• PubChem CID: 22185451
• Molecular Formula: C24H23Cl3N6O
• Molecular Weight: 517.85 g/mol
• Exact Mass: 516.10
• IUPAC Name: 5-[5-(2-aminopyrimidin-4-yl)-2-[1-[(3,4-dichlorophenyl)methylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol
• SMILES: CC(C)(CNCc1ccc(Cl)c(Cl)c1)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccnc(N)n2)[nH]1
• InChI: InChI=1S/C24H23Cl3N6O/c1-24(2,12-29-11-13-3-5-15(25)17(27)9-13)22-32-20(14-4-6-16(26)19(34)10-14)21(33-22)18-7-8-30-23(28)31-18/h3-10,29,34H,11-12H2,1-2H3,(H,32,33)(H2,28,30,31)
• InChIKey: IZTFBKICYSYFMZ-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 112.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.85
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[5-(2-aminopyrimidin-4-yl)-2-[1-[(3,4-dichlorophenyl)methylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol?

The IUPAC name of 5-[5-(2-aminopyrimidin-4-yl)-2-[1-[(3,4-dichlorophenyl)methylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol (CID 22185451) is 5-[5-(2-aminopyrimidin-4-yl)-2-[1-[(3,4-dichlorophenyl)methylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol.

What is the SMILES notation for 5-[5-(2-aminopyrimidin-4-yl)-2-[1-[(3,4-dichlorophenyl)methylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol?

The canonical SMILES for 5-[5-(2-aminopyrimidin-4-yl)-2-[1-[(3,4-dichlorophenyl)methylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol is CC(C)(CNCc1ccc(Cl)c(Cl)c1)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccnc(N)n2)[nH]1.

What is the InChIKey of 5-[5-(2-aminopyrimidin-4-yl)-2-[1-[(3,4-dichlorophenyl)methylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol?

The InChIKey is IZTFBKICYSYFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl3N6O/c1-24(2,12-29-11-13-3-5-15(25)17(27)9-13)22-32-20(14-4-6-16(26)19(34)10-14)21(33-22)18-7-8-30-23(28)31-18/h3-10,29,34H,11-12H2,1-2H3,(H,32,33)(H2,28,30,31).

What are the key properties of 5-[5-(2-aminopyrimidin-4-yl)-2-[1-[(3,4-dichlorophenyl)methylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol?

5-[5-(2-aminopyrimidin-4-yl)-2-[1-[(3,4-dichlorophenyl)methylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol has a molecular weight of 517.85 g/mol, XLogP of 5.85, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(2-aminopyrimidin-4-yl)-2-[1-[(3,4-dichlorophenyl)methylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol is sourced from PubChem (CID 22185451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).