6-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione

C11H11F3N4OS — CID 106716308

IUPAC6-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
SMILESCn1cc(-c2cc(=S)nc(COCC(F)(F)F)[nH]2)cn1
InChIInChI=1S/C11H11F3N4OS/c1-18-4-7(3-15-18)8-2-10(20)17-9(16-8)5-19-6-11(12,13)14/h2-4H,5-6H2,1H3,(H,16,17,20)
InChIKeyMCXLIYMTEFYOSV-UHFFFAOYSA-N
MW304.30 g/mol
LogP2.62
Rot. Bonds4

About 6-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione

6-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106716308) has the molecular formula C11H11F3N4OS and a molecular weight of 304.30 g/mol. Its IUPAC name is 6-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106716308
Molecular FormulaC11H11F3N4OS
Molecular Weight304.30 g/mol
Exact Mass304.06
IUPAC Name6-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
SMILESCn1cc(-c2cc(=S)nc(COCC(F)(F)F)[nH]2)cn1
InChIInChI=1S/C11H11F3N4OS/c1-18-4-7(3-15-18)8-2-10(20)17-9(16-8)5-19-6-11(12,13)14/h2-4H,5-6H2,1H3,(H,16,17,20)
InChIKeyMCXLIYMTEFYOSV-UHFFFAOYSA-N
XLogP2.62
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(1-methylpyrazol-4-yl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106716261
2-[2-(2,2-difluoroethoxy)ethyl]-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione
CID 106716292
6-(1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106716390
6-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione
CID 106776744
6-(1-propylpyrazol-4-yl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione
CID 106776751
6-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 113868904
6-(1-ethylpyrazol-4-yl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione
CID 113875991
4-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136771654
4-(1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136771694
2-[2-(2,2-difluoroethoxy)ethyl]-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one
CID 136771823
2-(ethoxymethyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione
CID 106515828
6-(1-methylpyrazol-4-yl)-2-propan-2-yl-1H-pyrimidine-4-thione
CID 106515834

Frequently Asked Questions

What is the IUPAC name of 6-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione (CID 106716308) is 6-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione is Cn1cc(-c2cc(=S)nc(COCC(F)(F)F)[nH]2)cn1.
What is the InChIKey of 6-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is MCXLIYMTEFYOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4OS/c1-18-4-7(3-15-18)8-2-10(20)17-9(16-8)5-19-6-11(12,13)14/h2-4H,5-6H2,1H3,(H,16,17,20).
What are the key properties of 6-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione?
6-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 304.30 g/mol, XLogP of 2.62, 4 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-trifluoroethoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106716308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).