1-benzyl-5-methyl-4-(octylamino)pyrimidin-2-one

C₂₀H₂₉N₃O — CID 154040010

About 1-benzyl-5-methyl-4-(octylamino)pyrimidin-2-one

1-benzyl-5-methyl-4-(octylamino)pyrimidin-2-one (PubChem CID 154040010) has the molecular formula C₂₀H₂₉N₃O and a molecular weight of 327.47 g/mol. Its IUPAC name is 1-benzyl-5-methyl-4-(octylamino)pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-benzyl-5-methyl-4-(octylamino)pyrimidin-2-one
• PubChem CID: 154040010
• Molecular Formula: C₂₀H₂₉N₃O
• Molecular Weight: 327.47 g/mol
• Exact Mass: 327.23
• IUPAC Name: 1-benzyl-5-methyl-4-(octylamino)pyrimidin-2-one
• SMILES: CCCCCCCCNc1nc(=O)n(Cc2ccccc2)cc1C
• InChI: InChI=1S/C20H29N3O/c1-3-4-5-6-7-11-14-21-19-17(2)15-23(20(24)22-19)16-18-12-9-8-10-13-18/h8-10,12-13,15H,3-7,11,14,16H2,1-2H3,(H,21,22,24)
• InChIKey: GBTPXKVJZOECKF-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	327.47
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
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-benzyl-5-methyl-4-(octylamino)pyrimidin-2-one?

The IUPAC name of 1-benzyl-5-methyl-4-(octylamino)pyrimidin-2-one (CID 154040010) is 1-benzyl-5-methyl-4-(octylamino)pyrimidin-2-one.

What is the SMILES notation for 1-benzyl-5-methyl-4-(octylamino)pyrimidin-2-one?

The canonical SMILES for 1-benzyl-5-methyl-4-(octylamino)pyrimidin-2-one is CCCCCCCCNc1nc(=O)n(Cc2ccccc2)cc1C.

What is the InChIKey of 1-benzyl-5-methyl-4-(octylamino)pyrimidin-2-one?

The InChIKey is GBTPXKVJZOECKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O/c1-3-4-5-6-7-11-14-21-19-17(2)15-23(20(24)22-19)16-18-12-9-8-10-13-18/h8-10,12-13,15H,3-7,11,14,16H2,1-2H3,(H,21,22,24).

What are the key properties of 1-benzyl-5-methyl-4-(octylamino)pyrimidin-2-one?

1-benzyl-5-methyl-4-(octylamino)pyrimidin-2-one has a molecular weight of 327.47 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-5-methyl-4-(octylamino)pyrimidin-2-one is sourced from PubChem (CID 154040010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154040010 — identifiers, structure, computed properties (public domain)

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