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

C12H10F3N3OS — CID 106522561

IUPAC2-(methoxymethyl)-6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-4-thione
SMILESCOCc1nc(=S)cc(-c2cnccc2C(F)(F)F)[nH]1
InChIInChI=1S/C12H10F3N3OS/c1-19-6-10-17-9(4-11(20)18-10)7-5-16-3-2-8(7)12(13,14)15/h2-5H,6H2,1H3,(H,17,18,20)
InChIKeyVHRLBOFKUCPQSW-UHFFFAOYSA-N
MW301.29 g/mol
LogP3.37
Rot. Bonds3

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

2-(methoxymethyl)-6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-4-thione (PubChem CID 106522561) has the molecular formula C12H10F3N3OS and a molecular weight of 301.29 g/mol. Its IUPAC name is 2-(methoxymethyl)-6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(methoxymethyl)-6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-4-thione
PubChem CID106522561
Molecular FormulaC12H10F3N3OS
Molecular Weight301.29 g/mol
Exact Mass301.05
IUPAC Name2-(methoxymethyl)-6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-4-thione
SMILESCOCc1nc(=S)cc(-c2cnccc2C(F)(F)F)[nH]1
InChIInChI=1S/C12H10F3N3OS/c1-19-6-10-17-9(4-11(20)18-10)7-5-16-3-2-8(7)12(13,14)15/h2-5H,6H2,1H3,(H,17,18,20)
InChIKeyVHRLBOFKUCPQSW-UHFFFAOYSA-N
XLogP3.37
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 53.37
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-(methoxymethyl)-6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-4-thione?
The IUPAC name of 2-(methoxymethyl)-6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-4-thione (CID 106522561) is 2-(methoxymethyl)-6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(methoxymethyl)-6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(methoxymethyl)-6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-4-thione is COCc1nc(=S)cc(-c2cnccc2C(F)(F)F)[nH]1.
What is the InChIKey of 2-(methoxymethyl)-6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-4-thione?
The InChIKey is VHRLBOFKUCPQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3OS/c1-19-6-10-17-9(4-11(20)18-10)7-5-16-3-2-8(7)12(13,14)15/h2-5H,6H2,1H3,(H,17,18,20).
What are the key properties of 2-(methoxymethyl)-6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-4-thione?
2-(methoxymethyl)-6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-4-thione has a molecular weight of 301.29 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106522561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).