1-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]heptan-1-one

C25H35ClN4O — CID 5190621

About 1-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]heptan-1-one

1-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]heptan-1-one (PubChem CID 5190621) has the molecular formula C25H35ClN4O and a molecular weight of 443.04 g/mol. Its IUPAC name is 1-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]heptan-1-one.

Molecular Properties

• Compound Name: 1-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]heptan-1-one
• PubChem CID: 5190621
• Molecular Formula: C25H35ClN4O
• Molecular Weight: 443.04 g/mol
• Exact Mass: 442.25
• IUPAC Name: 1-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]heptan-1-one
• SMILES: CCCCCCC(=O)N1CCCN(c2nc(C)nc(C)c2Cc2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C25H35ClN4O/c1-4-5-6-7-9-24(31)29-14-8-15-30(17-16-29)25-23(19(2)27-20(3)28-25)18-21-10-12-22(26)13-11-21/h10-13H,4-9,14-18H2,1-3H3
• InChIKey: ICFSUQGDFNKRQG-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 49.33 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.04
LogP ≤ 5	5.35
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-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]heptan-1-one?

The IUPAC name of 1-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]heptan-1-one (CID 5190621) is 1-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]heptan-1-one.

What is the SMILES notation for 1-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]heptan-1-one?

The canonical SMILES for 1-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]heptan-1-one is CCCCCCC(=O)N1CCCN(c2nc(C)nc(C)c2Cc2ccc(Cl)cc2)CC1.

What is the InChIKey of 1-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]heptan-1-one?

The InChIKey is ICFSUQGDFNKRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClN4O/c1-4-5-6-7-9-24(31)29-14-8-15-30(17-16-29)25-23(19(2)27-20(3)28-25)18-21-10-12-22(26)13-11-21/h10-13H,4-9,14-18H2,1-3H3.

What are the key properties of 1-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]heptan-1-one?

1-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]heptan-1-one has a molecular weight of 443.04 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]heptan-1-one is sourced from PubChem (CID 5190621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).