6-(1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione

C12H13F3N4OS — CID 106716390

IUPAC6-(1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
SMILESCn1cc(-c2cc(=S)nc(CCOCC(F)(F)F)[nH]2)cn1
InChIInChI=1S/C12H13F3N4OS/c1-19-6-8(5-16-19)9-4-11(21)18-10(17-9)2-3-20-7-12(13,14)15/h4-6H,2-3,7H2,1H3,(H,17,18,21)
InChIKeyZQKLEJUPCATIRO-UHFFFAOYSA-N
MW318.32 g/mol
LogP2.66
Rot. Bonds5

About 6-(1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione

6-(1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione (PubChem CID 106716390) has the molecular formula C12H13F3N4OS and a molecular weight of 318.32 g/mol. Its IUPAC name is 6-(1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
PubChem CID106716390
Molecular FormulaC12H13F3N4OS
Molecular Weight318.32 g/mol
Exact Mass318.08
IUPAC Name6-(1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
SMILESCn1cc(-c2cc(=S)nc(CCOCC(F)(F)F)[nH]2)cn1
InChIInChI=1S/C12H13F3N4OS/c1-19-6-8(5-16-19)9-4-11(21)18-10(17-9)2-3-20-7-12(13,14)15/h4-6H,2-3,7H2,1H3,(H,17,18,21)
InChIKeyZQKLEJUPCATIRO-UHFFFAOYSA-N
XLogP2.66
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione?
The IUPAC name of 6-(1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione (CID 106716390) is 6-(1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione is Cn1cc(-c2cc(=S)nc(CCOCC(F)(F)F)[nH]2)cn1.
What is the InChIKey of 6-(1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione?
The InChIKey is ZQKLEJUPCATIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4OS/c1-19-6-8(5-16-19)9-4-11(21)18-10(17-9)2-3-20-7-12(13,14)15/h4-6H,2-3,7H2,1H3,(H,17,18,21).
What are the key properties of 6-(1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione?
6-(1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione has a molecular weight of 318.32 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106716390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).