2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione

C₁₂H₁₈F₂N₂OS — CID 106477881

About 2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione

2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106477881) has the molecular formula C₁₂H₁₈F₂N₂OS and a molecular weight of 276.35 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

• Compound Name: 2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
• PubChem CID: 106477881
• Molecular Formula: C₁₂H₁₈F₂N₂OS
• Molecular Weight: 276.35 g/mol
• Exact Mass: 276.11
• IUPAC Name: 2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
• SMILES: Cc1[nH]c(CCOCC(F)F)nc(=S)c1C(C)C
• InChI: InChI=1S/C12H18F2N2OS/c1-7(2)11-8(3)15-10(16-12(11)18)4-5-17-6-9(13)14/h7,9H,4-6H2,1-3H3,(H,15,16,18)
• InChIKey: YFMCOAYNSMGXDI-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 37.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	276.35
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?

The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione (CID 106477881) is 2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione.

What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?

The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione is Cc1[nH]c(CCOCC(F)F)nc(=S)c1C(C)C.

What is the InChIKey of 2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?

The InChIKey is YFMCOAYNSMGXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2OS/c1-7(2)11-8(3)15-10(16-12(11)18)4-5-17-6-9(13)14/h7,9H,4-6H2,1-3H3,(H,15,16,18).

What are the key properties of 2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?

2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 276.35 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 106477881 — identifiers, structure, computed properties (public domain)

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