tert-butyl 4-[4-(4-chlorophenyl)-5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate;4-[5-(4-chlorophenyl)-3-piperidin-4-ylimidazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine

C57H62Cl2N12O2 — CID 158747355

About tert-butyl 4-[4-(4-chlorophenyl)-5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate;4-[5-(4-chlorophenyl)-3-piperidin-4-ylimidazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine

tert-butyl 4-[4-(4-chlorophenyl)-5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate;4-[5-(4-chlorophenyl)-3-piperidin-4-ylimidazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine (PubChem CID 158747355) has the molecular formula C57H62Cl2N12O2 and a molecular weight of 1018.11 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-chlorophenyl)-5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate;4-[5-(4-chlorophenyl)-3-piperidin-4-ylimidazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: tert-butyl 4-[4-(4-chlorophenyl)-5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate;4-[5-(4-chlorophenyl)-3-piperidin-4-ylimidazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine
• PubChem CID: 158747355
• Molecular Formula: C57H62Cl2N12O2
• Molecular Weight: 1018.11 g/mol
• Exact Mass: 1016.45
• IUPAC Name: tert-butyl 4-[4-(4-chlorophenyl)-5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate;4-[5-(4-chlorophenyl)-3-piperidin-4-ylimidazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine
• SMILES: Cc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(Cl)cc4)ncn3C3CCN(C(=O)OC(C)(C)C)CC3)n2)c1.Cc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(Cl)cc4)ncn3C3CCNCC3)n2)c1
• InChI: InChI=1S/C31H35ClN6O2.C26H27ClN6/c1-20-16-21(2)18-24(17-20)35-29-33-13-10-26(36-29)28-27(22-6-8-23(32)9-7-22)34-19-38(28)25-11-14-37(15-12-25)30(39)40-31(3,4)5;1-17-13-18(2)15-21(14-17)31-26-29-12-9-23(32-26)25-24(19-3-5-20(27)6-4-19)30-16-33(25)22-7-10-28-11-8-22/h6-10,13,16-19,25H,11-12,14-15H2,1-5H3,(H,33,35,36);3-6,9,12-16,22,28H,7-8,10-11H2,1-2H3,(H,29,31,32)
• InChIKey: INASNFHZGDCRPR-UHFFFAOYSA-N
• XLogP: 13.54
• TPSA: 152.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.11
LogP ≤ 5	13.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(4-chlorophenyl)-5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate;4-[5-(4-chlorophenyl)-3-piperidin-4-ylimidazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine?

The IUPAC name of tert-butyl 4-[4-(4-chlorophenyl)-5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate;4-[5-(4-chlorophenyl)-3-piperidin-4-ylimidazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine (CID 158747355) is tert-butyl 4-[4-(4-chlorophenyl)-5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate;4-[5-(4-chlorophenyl)-3-piperidin-4-ylimidazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine.

What is the SMILES notation for tert-butyl 4-[4-(4-chlorophenyl)-5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate;4-[5-(4-chlorophenyl)-3-piperidin-4-ylimidazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine?

The canonical SMILES for tert-butyl 4-[4-(4-chlorophenyl)-5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate;4-[5-(4-chlorophenyl)-3-piperidin-4-ylimidazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine is Cc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(Cl)cc4)ncn3C3CCN(C(=O)OC(C)(C)C)CC3)n2)c1.Cc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(Cl)cc4)ncn3C3CCNCC3)n2)c1.

What is the InChIKey of tert-butyl 4-[4-(4-chlorophenyl)-5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate;4-[5-(4-chlorophenyl)-3-piperidin-4-ylimidazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine?

The InChIKey is INASNFHZGDCRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN6O2.C26H27ClN6/c1-20-16-21(2)18-24(17-20)35-29-33-13-10-26(36-29)28-27(22-6-8-23(32)9-7-22)34-19-38(28)25-11-14-37(15-12-25)30(39)40-31(3,4)5;1-17-13-18(2)15-21(14-17)31-26-29-12-9-23(32-26)25-24(19-3-5-20(27)6-4-19)30-16-33(25)22-7-10-28-11-8-22/h6-10,13,16-19,25H,11-12,14-15H2,1-5H3,(H,33,35,36);3-6,9,12-16,22,28H,7-8,10-11H2,1-2H3,(H,29,31,32).

What are the key properties of tert-butyl 4-[4-(4-chlorophenyl)-5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate;4-[5-(4-chlorophenyl)-3-piperidin-4-ylimidazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine?

tert-butyl 4-[4-(4-chlorophenyl)-5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate;4-[5-(4-chlorophenyl)-3-piperidin-4-ylimidazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine has a molecular weight of 1018.11 g/mol, XLogP of 13.54, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-(4-chlorophenyl)-5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate;4-[5-(4-chlorophenyl)-3-piperidin-4-ylimidazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 158747355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).