5-bromo-6-cyclopentyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione

C12H14BrF3N2OS — CID 106482159

IUPAC5-bromo-6-cyclopentyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
SMILESFC(F)(F)COCc1nc(=S)c(Br)c(C2CCCC2)[nH]1
InChIInChI=1S/C12H14BrF3N2OS/c13-9-10(7-3-1-2-4-7)17-8(18-11(9)20)5-19-6-12(14,15)16/h7H,1-6H2,(H,17,18,20)
InChIKeyJXTQLTHPJJKKLP-UHFFFAOYSA-N
MW371.22 g/mol
LogP4.64
Rot. Bonds4

About 5-bromo-6-cyclopentyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione

5-bromo-6-cyclopentyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106482159) has the molecular formula C12H14BrF3N2OS and a molecular weight of 371.22 g/mol. Its IUPAC name is 5-bromo-6-cyclopentyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-cyclopentyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106482159
Molecular FormulaC12H14BrF3N2OS
Molecular Weight371.22 g/mol
Exact Mass370.00
IUPAC Name5-bromo-6-cyclopentyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
SMILESFC(F)(F)COCc1nc(=S)c(Br)c(C2CCCC2)[nH]1
InChIInChI=1S/C12H14BrF3N2OS/c13-9-10(7-3-1-2-4-7)17-8(18-11(9)20)5-19-6-12(14,15)16/h7H,1-6H2,(H,17,18,20)
InChIKeyJXTQLTHPJJKKLP-UHFFFAOYSA-N
XLogP4.64
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.22
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2,3,3-Tetrafluoropropoxymethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477432
2-(2,2,2-Trifluoroethoxymethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477469
5-bromo-6-propyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106479375
5-bromo-6-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106480137
5-bromo-6-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106480357
5-bromo-6-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106481129
5-bromo-6-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106481167
6-cyclopentyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106481898
6-cyclopentyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106481936
5-bromo-6-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106482087
5-bromo-6-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106482088
5-bromo-6-cyclopropyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 113839649

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-cyclopentyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-cyclopentyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione (CID 106482159) is 5-bromo-6-cyclopentyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-cyclopentyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-cyclopentyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione is FC(F)(F)COCc1nc(=S)c(Br)c(C2CCCC2)[nH]1.
What is the InChIKey of 5-bromo-6-cyclopentyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is JXTQLTHPJJKKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3N2OS/c13-9-10(7-3-1-2-4-7)17-8(18-11(9)20)5-19-6-12(14,15)16/h7H,1-6H2,(H,17,18,20).
What are the key properties of 5-bromo-6-cyclopentyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione?
5-bromo-6-cyclopentyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 371.22 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-cyclopentyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106482159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).