2-methyl-6-[5-methyl-4-[[6-methyl-5-[(2-methylphenyl)methyl]pyrimidin-4-yl]methyl]-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazole

C34H36N4O — CID 91256833

About 2-methyl-6-[5-methyl-4-[[6-methyl-5-[(2-methylphenyl)methyl]pyrimidin-4-yl]methyl]-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazole

2-methyl-6-[5-methyl-4-[[6-methyl-5-[(2-methylphenyl)methyl]pyrimidin-4-yl]methyl]-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazole (PubChem CID 91256833) has the molecular formula C34H36N4O and a molecular weight of 516.69 g/mol. Its IUPAC name is 2-methyl-6-[5-methyl-4-[[6-methyl-5-[(2-methylphenyl)methyl]pyrimidin-4-yl]methyl]-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazole.

Molecular Properties

• Compound Name: 2-methyl-6-[5-methyl-4-[[6-methyl-5-[(2-methylphenyl)methyl]pyrimidin-4-yl]methyl]-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazole
• PubChem CID: 91256833
• Molecular Formula: C34H36N4O
• Molecular Weight: 516.69 g/mol
• Exact Mass: 516.29
• IUPAC Name: 2-methyl-6-[5-methyl-4-[[6-methyl-5-[(2-methylphenyl)methyl]pyrimidin-4-yl]methyl]-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazole
• SMILES: Cc1nc2ccc(-c3ccc4c(c3)CC(C)C(Cc3ncnc(C)c3Cc3ccccc3C)CCO4)cc2[nH]1
• InChI: InChI=1S/C34H36N4O/c1-21-7-5-6-8-25(21)17-30-23(3)35-20-36-32(30)18-26-13-14-39-34-12-10-27(16-29(34)15-22(26)2)28-9-11-31-33(19-28)38-24(4)37-31/h5-12,16,19-20,22,26H,13-15,17-18H2,1-4H3,(H,37,38)
• InChIKey: IDFCOARUFMLCHF-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.69
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[5-methyl-4-[[6-methyl-5-[(2-methylphenyl)methyl]pyrimidin-4-yl]methyl]-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazole?

The IUPAC name of 2-methyl-6-[5-methyl-4-[[6-methyl-5-[(2-methylphenyl)methyl]pyrimidin-4-yl]methyl]-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazole (CID 91256833) is 2-methyl-6-[5-methyl-4-[[6-methyl-5-[(2-methylphenyl)methyl]pyrimidin-4-yl]methyl]-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazole.

What is the SMILES notation for 2-methyl-6-[5-methyl-4-[[6-methyl-5-[(2-methylphenyl)methyl]pyrimidin-4-yl]methyl]-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazole?

The canonical SMILES for 2-methyl-6-[5-methyl-4-[[6-methyl-5-[(2-methylphenyl)methyl]pyrimidin-4-yl]methyl]-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazole is Cc1nc2ccc(-c3ccc4c(c3)CC(C)C(Cc3ncnc(C)c3Cc3ccccc3C)CCO4)cc2[nH]1.

What is the InChIKey of 2-methyl-6-[5-methyl-4-[[6-methyl-5-[(2-methylphenyl)methyl]pyrimidin-4-yl]methyl]-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazole?

The InChIKey is IDFCOARUFMLCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O/c1-21-7-5-6-8-25(21)17-30-23(3)35-20-36-32(30)18-26-13-14-39-34-12-10-27(16-29(34)15-22(26)2)28-9-11-31-33(19-28)38-24(4)37-31/h5-12,16,19-20,22,26H,13-15,17-18H2,1-4H3,(H,37,38).

What are the key properties of 2-methyl-6-[5-methyl-4-[[6-methyl-5-[(2-methylphenyl)methyl]pyrimidin-4-yl]methyl]-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazole?

2-methyl-6-[5-methyl-4-[[6-methyl-5-[(2-methylphenyl)methyl]pyrimidin-4-yl]methyl]-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazole has a molecular weight of 516.69 g/mol, XLogP of 7.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-6-[5-methyl-4-[[6-methyl-5-[(2-methylphenyl)methyl]pyrimidin-4-yl]methyl]-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazole is sourced from PubChem (CID 91256833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).