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

C13H17BrF2N2OS — CID 106482088

IUPAC5-bromo-6-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione
SMILESFC(F)COCCc1nc(=S)c(Br)c(C2CCCC2)[nH]1
InChIInChI=1S/C13H17BrF2N2OS/c14-11-12(8-3-1-2-4-8)17-10(18-13(11)20)5-6-19-7-9(15)16/h8-9H,1-7H2,(H,17,18,20)
InChIKeyBYLRHHMAENTFND-UHFFFAOYSA-N
MW367.26 g/mol
LogP4.38
Rot. Bonds6

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

5-bromo-6-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione (PubChem CID 106482088) has the molecular formula C13H17BrF2N2OS and a molecular weight of 367.26 g/mol. Its IUPAC name is 5-bromo-6-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione
PubChem CID106482088
Molecular FormulaC13H17BrF2N2OS
Molecular Weight367.26 g/mol
Exact Mass366.02
IUPAC Name5-bromo-6-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione
SMILESFC(F)COCCc1nc(=S)c(Br)c(C2CCCC2)[nH]1
InChIInChI=1S/C13H17BrF2N2OS/c14-11-12(8-3-1-2-4-8)17-10(18-13(11)20)5-6-19-7-9(15)16/h8-9H,1-7H2,(H,17,18,20)
InChIKeyBYLRHHMAENTFND-UHFFFAOYSA-N
XLogP4.38
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.26
LogP ≤ 54.38
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-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106482087
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-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione (CID 106482088) is 5-bromo-6-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione is FC(F)COCCc1nc(=S)c(Br)c(C2CCCC2)[nH]1.
What is the InChIKey of 5-bromo-6-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione?
The InChIKey is BYLRHHMAENTFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF2N2OS/c14-11-12(8-3-1-2-4-8)17-10(18-13(11)20)5-6-19-7-9(15)16/h8-9H,1-7H2,(H,17,18,20).
What are the key properties of 5-bromo-6-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione?
5-bromo-6-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione has a molecular weight of 367.26 g/mol, XLogP of 4.38, 6 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-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106482088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).