2-[2-(2,2-difluoroethoxy)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione

C₁₀H₁₄F₂N₂O₂S — CID 106477630

About 2-[2-(2,2-difluoroethoxy)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione

2-[2-(2,2-difluoroethoxy)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106477630) has the molecular formula C₁₀H₁₄F₂N₂O₂S and a molecular weight of 264.30 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

• Compound Name: 2-[2-(2,2-difluoroethoxy)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
• PubChem CID: 106477630
• Molecular Formula: C₁₀H₁₄F₂N₂O₂S
• Molecular Weight: 264.30 g/mol
• Exact Mass: 264.07
• IUPAC Name: 2-[2-(2,2-difluoroethoxy)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
• SMILES: COCc1cc(=S)nc(CCOCC(F)F)[nH]1
• InChI: InChI=1S/C10H14F2N2O2S/c1-15-5-7-4-10(17)14-9(13-7)2-3-16-6-8(11)12/h4,8H,2-3,5-6H2,1H3,(H,13,14,17)
• InChIKey: GSJQSDGNNIZSMQ-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 47.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	264.30
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(methoxymethyl)-1H-pyrimidine-4-thione?

The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106477630) is 2-[2-(2,2-difluoroethoxy)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione.

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

The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione is COCc1cc(=S)nc(CCOCC(F)F)[nH]1.

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

The InChIKey is GSJQSDGNNIZSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2N2O2S/c1-15-5-7-4-10(17)14-9(13-7)2-3-16-6-8(11)12/h4,8H,2-3,5-6H2,1H3,(H,13,14,17).

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

2-[2-(2,2-difluoroethoxy)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 264.30 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,2-difluoroethoxy)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 106477630 — identifiers, structure, computed properties (public domain)

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