2-hexylsulfanyl-4-propyl-1H-pyrimidin-6-one

C₁₃H₂₂N₂OS — CID 151217144

About 2-hexylsulfanyl-4-propyl-1H-pyrimidin-6-one

2-hexylsulfanyl-4-propyl-1H-pyrimidin-6-one (PubChem CID 151217144) has the molecular formula C₁₃H₂₂N₂OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 2-hexylsulfanyl-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 2-hexylsulfanyl-4-propyl-1H-pyrimidin-6-one
• PubChem CID: 151217144
• Molecular Formula: C₁₃H₂₂N₂OS
• Molecular Weight: 254.40 g/mol
• Exact Mass: 254.15
• IUPAC Name: 2-hexylsulfanyl-4-propyl-1H-pyrimidin-6-one
• SMILES: CCCCCCSc1nc(CCC)cc(=O)[nH]1
• InChI: InChI=1S/C13H22N2OS/c1-3-5-6-7-9-17-13-14-11(8-4-2)10-12(16)15-13/h10H,3-9H2,1-2H3,(H,14,15,16)
• InChIKey: NLMMHSZCKMGUEM-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 45.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	254.40
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hexylsulfanyl-4-propyl-1H-pyrimidin-6-one?

The IUPAC name of 2-hexylsulfanyl-4-propyl-1H-pyrimidin-6-one (CID 151217144) is 2-hexylsulfanyl-4-propyl-1H-pyrimidin-6-one.

What is the SMILES notation for 2-hexylsulfanyl-4-propyl-1H-pyrimidin-6-one?

The canonical SMILES for 2-hexylsulfanyl-4-propyl-1H-pyrimidin-6-one is CCCCCCSc1nc(CCC)cc(=O)[nH]1.

What is the InChIKey of 2-hexylsulfanyl-4-propyl-1H-pyrimidin-6-one?

The InChIKey is NLMMHSZCKMGUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-3-5-6-7-9-17-13-14-11(8-4-2)10-12(16)15-13/h10H,3-9H2,1-2H3,(H,14,15,16).

What are the key properties of 2-hexylsulfanyl-4-propyl-1H-pyrimidin-6-one?

2-hexylsulfanyl-4-propyl-1H-pyrimidin-6-one has a molecular weight of 254.40 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hexylsulfanyl-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 151217144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151217144 — identifiers, structure, computed properties (public domain)

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