2-(ethoxymethyl)-6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-4-thione

C13H12F3N3OS — CID 106522510

IUPAC2-(ethoxymethyl)-6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-4-thione
SMILESCCOCc1nc(=S)cc(-c2cnccc2C(F)(F)F)[nH]1
InChIInChI=1S/C13H12F3N3OS/c1-2-20-7-11-18-10(5-12(21)19-11)8-6-17-4-3-9(8)13(14,15)16/h3-6H,2,7H2,1H3,(H,18,19,21)
InChIKeyPCHJMOFPXYMHDN-UHFFFAOYSA-N
MW315.32 g/mol
LogP3.76
Rot. Bonds4

About 2-(ethoxymethyl)-6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-4-thione

2-(ethoxymethyl)-6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-4-thione (PubChem CID 106522510) has the molecular formula C13H12F3N3OS and a molecular weight of 315.32 g/mol. Its IUPAC name is 2-(ethoxymethyl)-6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(ethoxymethyl)-6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-4-thione
PubChem CID106522510
Molecular FormulaC13H12F3N3OS
Molecular Weight315.32 g/mol
Exact Mass315.07
IUPAC Name2-(ethoxymethyl)-6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-4-thione
SMILESCCOCc1nc(=S)cc(-c2cnccc2C(F)(F)F)[nH]1
InChIInChI=1S/C13H12F3N3OS/c1-2-20-7-11-18-10(5-12(21)19-11)8-6-17-4-3-9(8)13(14,15)16/h3-6H,2,7H2,1H3,(H,18,19,21)
InChIKeyPCHJMOFPXYMHDN-UHFFFAOYSA-N
XLogP3.76
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethyl)-6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-4-thione?
The IUPAC name of 2-(ethoxymethyl)-6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-4-thione (CID 106522510) is 2-(ethoxymethyl)-6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(ethoxymethyl)-6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(ethoxymethyl)-6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-4-thione is CCOCc1nc(=S)cc(-c2cnccc2C(F)(F)F)[nH]1.
What is the InChIKey of 2-(ethoxymethyl)-6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-4-thione?
The InChIKey is PCHJMOFPXYMHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3OS/c1-2-20-7-11-18-10(5-12(21)19-11)8-6-17-4-3-9(8)13(14,15)16/h3-6H,2,7H2,1H3,(H,18,19,21).
What are the key properties of 2-(ethoxymethyl)-6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-4-thione?
2-(ethoxymethyl)-6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-4-thione has a molecular weight of 315.32 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethyl)-6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106522510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).