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

C12H16BrF3N2OS — CID 106479549

IUPAC5-bromo-6-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1[nH]c(CCOCC(F)(F)F)nc(=S)c1Br
InChIInChI=1S/C12H16BrF3N2OS/c1-11(2,3)9-8(13)10(20)18-7(17-9)4-5-19-6-12(14,15)16/h4-6H2,1-3H3,(H,17,18,20)
InChIKeyPEYKBFBCJHPYGY-UHFFFAOYSA-N
MW373.24 g/mol
LogP4.32
Rot. Bonds4

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

5-bromo-6-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione (PubChem CID 106479549) has the molecular formula C12H16BrF3N2OS and a molecular weight of 373.24 g/mol. Its IUPAC name is 5-bromo-6-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
PubChem CID106479549
Molecular FormulaC12H16BrF3N2OS
Molecular Weight373.24 g/mol
Exact Mass372.01
IUPAC Name5-bromo-6-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1[nH]c(CCOCC(F)(F)F)nc(=S)c1Br
InChIInChI=1S/C12H16BrF3N2OS/c1-11(2,3)9-8(13)10(20)18-7(17-9)4-5-19-6-12(14,15)16/h4-6H2,1-3H3,(H,17,18,20)
InChIKeyPEYKBFBCJHPYGY-UHFFFAOYSA-N
XLogP4.32
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.24
LogP ≤ 54.32
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

6-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106475852
6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106475853
5-ethyl-6-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106476868
2-[2-(2,2-difluoroethoxy)ethyl]-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476869
6-methyl-5-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106477880
2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477881
2-[2-(2,2-difluoroethoxy)ethyl]-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106478130
5-bromo-6-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106479029
5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-1H-pyrimidine-4-thione
CID 106479030
5-bromo-6-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106479279
5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-propyl-1H-pyrimidine-4-thione
CID 106479280
5-bromo-6-tert-butyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106479530

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione (CID 106479549) is 5-bromo-6-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione is CC(C)(C)c1[nH]c(CCOCC(F)(F)F)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione?
The InChIKey is PEYKBFBCJHPYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF3N2OS/c1-11(2,3)9-8(13)10(20)18-7(17-9)4-5-19-6-12(14,15)16/h4-6H2,1-3H3,(H,17,18,20).
What are the key properties of 5-bromo-6-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione?
5-bromo-6-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione has a molecular weight of 373.24 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).