1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]hexan-1-one

C25H36N4O — CID 3518480

About 1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]hexan-1-one

1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]hexan-1-one (PubChem CID 3518480) has the molecular formula C25H36N4O and a molecular weight of 408.59 g/mol. Its IUPAC name is 1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]hexan-1-one.

Molecular Properties

• Compound Name: 1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]hexan-1-one
• PubChem CID: 3518480
• Molecular Formula: C25H36N4O
• Molecular Weight: 408.59 g/mol
• Exact Mass: 408.29
• IUPAC Name: 1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]hexan-1-one
• SMILES: CCCCCC(=O)N1CCCN(c2nc(-c3ccccc3)nc(C)c2C(C)C)CC1
• InChI: InChI=1S/C25H36N4O/c1-5-6-8-14-22(30)28-15-11-16-29(18-17-28)25-23(19(2)3)20(4)26-24(27-25)21-12-9-7-10-13-21/h7,9-10,12-13,19H,5-6,8,11,14-18H2,1-4H3
• InChIKey: DZXKNVZQPGSNAE-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 49.33 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.59
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]hexan-1-one?

The IUPAC name of 1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]hexan-1-one (CID 3518480) is 1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]hexan-1-one.

What is the SMILES notation for 1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]hexan-1-one?

The canonical SMILES for 1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]hexan-1-one is CCCCCC(=O)N1CCCN(c2nc(-c3ccccc3)nc(C)c2C(C)C)CC1.

What is the InChIKey of 1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]hexan-1-one?

The InChIKey is DZXKNVZQPGSNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O/c1-5-6-8-14-22(30)28-15-11-16-29(18-17-28)25-23(19(2)3)20(4)26-24(27-25)21-12-9-7-10-13-21/h7,9-10,12-13,19H,5-6,8,11,14-18H2,1-4H3.

What are the key properties of 1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]hexan-1-one?

1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]hexan-1-one has a molecular weight of 408.59 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]hexan-1-one is sourced from PubChem (CID 3518480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).