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

C13H16BrF3N2OS — CID 106482087

IUPAC5-bromo-6-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
SMILESFC(F)(F)COCCc1nc(=S)c(Br)c(C2CCCC2)[nH]1
InChIInChI=1S/C13H16BrF3N2OS/c14-10-11(8-3-1-2-4-8)18-9(19-12(10)21)5-6-20-7-13(15,16)17/h8H,1-7H2,(H,18,19,21)
InChIKeyKORFBPIILGQVCZ-UHFFFAOYSA-N
MW385.25 g/mol
LogP4.68
Rot. Bonds5

About 5-bromo-6-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione

5-bromo-6-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione (PubChem CID 106482087) has the molecular formula C13H16BrF3N2OS and a molecular weight of 385.25 g/mol. Its IUPAC name is 5-bromo-6-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
PubChem CID106482087
Molecular FormulaC13H16BrF3N2OS
Molecular Weight385.25 g/mol
Exact Mass384.01
IUPAC Name5-bromo-6-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
SMILESFC(F)(F)COCCc1nc(=S)c(Br)c(C2CCCC2)[nH]1
InChIInChI=1S/C13H16BrF3N2OS/c14-10-11(8-3-1-2-4-8)18-9(19-12(10)21)5-6-20-7-13(15,16)17/h8H,1-7H2,(H,18,19,21)
InChIKeyKORFBPIILGQVCZ-UHFFFAOYSA-N
XLogP4.68
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.25
LogP ≤ 54.68
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

5-bromo-6-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106480301
5-bromo-6-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106480302
5-bromo-6-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106481081
5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481082
6-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106481848
6-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106481849
5-bromo-6-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106482088
5-bromo-6-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106482093
5-bromo-6-cyclopentyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106482159
5-bromo-6-cyclopentyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 113839877
5-bromo-2-(3,3-difluorocyclopentyl)-6-propyl-1H-pyrimidine-4-thione
CID 114217019
5-bromo-2-(3,3-difluorocyclopentyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 114217020

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione (CID 106482087) is 5-bromo-6-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione is FC(F)(F)COCCc1nc(=S)c(Br)c(C2CCCC2)[nH]1.
What is the InChIKey of 5-bromo-6-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione?
The InChIKey is KORFBPIILGQVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF3N2OS/c14-10-11(8-3-1-2-4-8)18-9(19-12(10)21)5-6-20-7-13(15,16)17/h8H,1-7H2,(H,18,19,21).
What are the key properties of 5-bromo-6-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione?
5-bromo-6-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione has a molecular weight of 385.25 g/mol, XLogP of 4.68, 5 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-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106482087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).