6-(5-propan-2-yloxy-3-pyridinyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione

C13H12F3N3OS — CID 106776980

IUPAC6-(5-propan-2-yloxy-3-pyridinyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione
SMILESCC(C)Oc1cncc(-c2cc(=S)nc(C(F)(F)F)[nH]2)c1
InChIInChI=1S/C13H12F3N3OS/c1-7(2)20-9-3-8(5-17-6-9)10-4-11(21)19-12(18-10)13(14,15)16/h3-7H,1-2H3,(H,18,19,21)
InChIKeyOQDOQLMMIWWTEA-UHFFFAOYSA-N
MW315.32 g/mol
LogP4.01
Rot. Bonds3

About 6-(5-propan-2-yloxy-3-pyridinyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione

6-(5-propan-2-yloxy-3-pyridinyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione (PubChem CID 106776980) has the molecular formula C13H12F3N3OS and a molecular weight of 315.32 g/mol. Its IUPAC name is 6-(5-propan-2-yloxy-3-pyridinyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(5-propan-2-yloxy-3-pyridinyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione
PubChem CID106776980
Molecular FormulaC13H12F3N3OS
Molecular Weight315.32 g/mol
Exact Mass315.07
IUPAC Name6-(5-propan-2-yloxy-3-pyridinyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione
SMILESCC(C)Oc1cncc(-c2cc(=S)nc(C(F)(F)F)[nH]2)c1
InChIInChI=1S/C13H12F3N3OS/c1-7(2)20-9-3-8(5-17-6-9)10-4-11(21)19-12(18-10)13(14,15)16/h3-7H,1-2H3,(H,18,19,21)
InChIKeyOQDOQLMMIWWTEA-UHFFFAOYSA-N
XLogP4.01
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 54.01
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 6-(5-propan-2-yloxy-3-pyridinyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(5-propan-2-yloxy-3-pyridinyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione (CID 106776980) is 6-(5-propan-2-yloxy-3-pyridinyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(5-propan-2-yloxy-3-pyridinyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(5-propan-2-yloxy-3-pyridinyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione is CC(C)Oc1cncc(-c2cc(=S)nc(C(F)(F)F)[nH]2)c1.
What is the InChIKey of 6-(5-propan-2-yloxy-3-pyridinyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione?
The InChIKey is OQDOQLMMIWWTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3OS/c1-7(2)20-9-3-8(5-17-6-9)10-4-11(21)19-12(18-10)13(14,15)16/h3-7H,1-2H3,(H,18,19,21).
What are the key properties of 6-(5-propan-2-yloxy-3-pyridinyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione?
6-(5-propan-2-yloxy-3-pyridinyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione has a molecular weight of 315.32 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-propan-2-yloxy-3-pyridinyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106776980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).