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

C13H17F3N2OS — CID 106481848

IUPAC6-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
SMILESFC(F)(F)COCCc1nc(=S)cc(C2CCCC2)[nH]1
InChIInChI=1S/C13H17F3N2OS/c14-13(15,16)8-19-6-5-11-17-10(7-12(20)18-11)9-3-1-2-4-9/h7,9H,1-6,8H2,(H,17,18,20)
InChIKeyMORISNOBGKUNLD-UHFFFAOYSA-N
MW306.35 g/mol
LogP3.92
Rot. Bonds5

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

6-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione (PubChem CID 106481848) has the molecular formula C13H17F3N2OS and a molecular weight of 306.35 g/mol. Its IUPAC name is 6-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
PubChem CID106481848
Molecular FormulaC13H17F3N2OS
Molecular Weight306.35 g/mol
Exact Mass306.10
IUPAC Name6-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
SMILESFC(F)(F)COCCc1nc(=S)cc(C2CCCC2)[nH]1
InChIInChI=1S/C13H17F3N2OS/c14-13(15,16)8-19-6-5-11-17-10(7-12(20)18-11)9-3-1-2-4-9/h7,9H,1-6,8H2,(H,17,18,20)
InChIKeyMORISNOBGKUNLD-UHFFFAOYSA-N
XLogP3.92
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,2-difluoroethoxy)ethyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475092
6-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106478383
6-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106481316
2-[2-(2,2-difluoroethoxy)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481317
6-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106481849
6-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106481857
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
2-[2-(2,2-difluoroethoxy)ethyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 113838940
6-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 113839382

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione?
The IUPAC name of 6-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione (CID 106481848) is 6-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 6-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione is FC(F)(F)COCCc1nc(=S)cc(C2CCCC2)[nH]1.
What is the InChIKey of 6-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione?
The InChIKey is MORISNOBGKUNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2OS/c14-13(15,16)8-19-6-5-11-17-10(7-12(20)18-11)9-3-1-2-4-9/h7,9H,1-6,8H2,(H,17,18,20).
What are the key properties of 6-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione?
6-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione has a molecular weight of 306.35 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106481848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).