N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-1-yl]-N-methylethanamine;2-imidazol-1-yl-4,6-dimethylpyrimidine;2-imidazol-1-yl-4-methyl-6-piperidin-2-ylpyrimidine;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine;N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]-1,1-diphenylmethanimine

C77H87N25O2 — CID 158994741

About N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-1-yl]-N-methylethanamine;2-imidazol-1-yl-4,6-dimethylpyrimidine;2-imidazol-1-yl-4-methyl-6-piperidin-2-ylpyrimidine;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine;N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]-1,1-diphenylmethanimine

N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-1-yl]-N-methylethanamine;2-imidazol-1-yl-4,6-dimethylpyrimidine;2-imidazol-1-yl-4-methyl-6-piperidin-2-ylpyrimidine;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine;N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]-1,1-diphenylmethanimine (PubChem CID 158994741) has the molecular formula C77H87N25O2 and a molecular weight of 1394.72 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-1-yl]-N-methylethanamine;2-imidazol-1-yl-4,6-dimethylpyrimidine;2-imidazol-1-yl-4-methyl-6-piperidin-2-ylpyrimidine;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine;N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]-1,1-diphenylmethanimine.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-1-yl]-N-methylethanamine;2-imidazol-1-yl-4,6-dimethylpyrimidine;2-imidazol-1-yl-4-methyl-6-piperidin-2-ylpyrimidine;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine;N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]-1,1-diphenylmethanimine
• PubChem CID: 158994741
• Molecular Formula: C77H87N25O2
• Molecular Weight: 1394.72 g/mol
• Exact Mass: 1393.75
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-1-yl]-N-methylethanamine;2-imidazol-1-yl-4,6-dimethylpyrimidine;2-imidazol-1-yl-4-methyl-6-piperidin-2-ylpyrimidine;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine;N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]-1,1-diphenylmethanimine
• SMILES: Cc1cc(C)nc(-n2ccnc2)n1.Cc1cc(C2CCCCN2)nc(-n2ccnc2)n1.Cc1cc(C2CCCCN2CCN(C)Cc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1.Cc1cc(CN)nc(-n2ccnc2)n1.Cc1cc(CN=C(c2ccccc2)c2ccccc2)nc(-n2ccnc2)n1
• InChI: InChI=1S/C24H30N6O2.C22H19N5.C13H17N5.C9H11N5.C9H10N4/c1-18-13-20(27-24(26-18)30-10-8-25-16-30)21-5-3-4-9-29(21)12-11-28(2)15-19-6-7-22-23(14-19)32-17-31-22;1-17-14-20(26-22(25-17)27-13-12-23-16-27)15-24-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19;1-10-8-12(11-4-2-3-5-15-11)17-13(16-10)18-7-6-14-9-18;1-7-4-8(5-10)13-9(12-7)14-3-2-11-6-14;1-7-5-8(2)12-9(11-7)13-4-3-10-6-13/h6-8,10,13-14,16,21H,3-5,9,11-12,15,17H2,1-2H3;2-14,16H,15H2,1H3;6-9,11,15H,2-5H2,1H3;2-4,6H,5,10H2,1H3;3-6H,1-2H3
• InChIKey: JQPDBWROOZFVMB-UHFFFAOYSA-N
• XLogP: 10.86
• TPSA: 293.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 17
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1394.72
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-1-yl]-N-methylethanamine;2-imidazol-1-yl-4,6-dimethylpyrimidine;2-imidazol-1-yl-4-methyl-6-piperidin-2-ylpyrimidine;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine;N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]-1,1-diphenylmethanimine?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-1-yl]-N-methylethanamine;2-imidazol-1-yl-4,6-dimethylpyrimidine;2-imidazol-1-yl-4-methyl-6-piperidin-2-ylpyrimidine;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine;N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]-1,1-diphenylmethanimine (CID 158994741) is N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-1-yl]-N-methylethanamine;2-imidazol-1-yl-4,6-dimethylpyrimidine;2-imidazol-1-yl-4-methyl-6-piperidin-2-ylpyrimidine;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine;N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]-1,1-diphenylmethanimine.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-1-yl]-N-methylethanamine;2-imidazol-1-yl-4,6-dimethylpyrimidine;2-imidazol-1-yl-4-methyl-6-piperidin-2-ylpyrimidine;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine;N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]-1,1-diphenylmethanimine?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-1-yl]-N-methylethanamine;2-imidazol-1-yl-4,6-dimethylpyrimidine;2-imidazol-1-yl-4-methyl-6-piperidin-2-ylpyrimidine;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine;N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]-1,1-diphenylmethanimine is Cc1cc(C)nc(-n2ccnc2)n1.Cc1cc(C2CCCCN2)nc(-n2ccnc2)n1.Cc1cc(C2CCCCN2CCN(C)Cc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1.Cc1cc(CN)nc(-n2ccnc2)n1.Cc1cc(CN=C(c2ccccc2)c2ccccc2)nc(-n2ccnc2)n1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-1-yl]-N-methylethanamine;2-imidazol-1-yl-4,6-dimethylpyrimidine;2-imidazol-1-yl-4-methyl-6-piperidin-2-ylpyrimidine;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine;N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]-1,1-diphenylmethanimine?

The InChIKey is JQPDBWROOZFVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2.C22H19N5.C13H17N5.C9H11N5.C9H10N4/c1-18-13-20(27-24(26-18)30-10-8-25-16-30)21-5-3-4-9-29(21)12-11-28(2)15-19-6-7-22-23(14-19)32-17-31-22;1-17-14-20(26-22(25-17)27-13-12-23-16-27)15-24-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19;1-10-8-12(11-4-2-3-5-15-11)17-13(16-10)18-7-6-14-9-18;1-7-4-8(5-10)13-9(12-7)14-3-2-11-6-14;1-7-5-8(2)12-9(11-7)13-4-3-10-6-13/h6-8,10,13-14,16,21H,3-5,9,11-12,15,17H2,1-2H3;2-14,16H,15H2,1H3;6-9,11,15H,2-5H2,1H3;2-4,6H,5,10H2,1H3;3-6H,1-2H3.

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-1-yl]-N-methylethanamine;2-imidazol-1-yl-4,6-dimethylpyrimidine;2-imidazol-1-yl-4-methyl-6-piperidin-2-ylpyrimidine;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine;N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]-1,1-diphenylmethanimine?

N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-1-yl]-N-methylethanamine;2-imidazol-1-yl-4,6-dimethylpyrimidine;2-imidazol-1-yl-4-methyl-6-piperidin-2-ylpyrimidine;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine;N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]-1,1-diphenylmethanimine has a molecular weight of 1394.72 g/mol, XLogP of 10.86, 17 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-1-yl]-N-methylethanamine;2-imidazol-1-yl-4,6-dimethylpyrimidine;2-imidazol-1-yl-4-methyl-6-piperidin-2-ylpyrimidine;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine;N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]-1,1-diphenylmethanimine is sourced from PubChem (CID 158994741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).