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

C12H17BrF2N2OS — CID 106481082

IUPAC5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCC(C)Cc1[nH]c(CCOCC(F)F)nc(=S)c1Br
InChIInChI=1S/C12H17BrF2N2OS/c1-7(2)5-8-11(13)12(19)17-10(16-8)3-4-18-6-9(14)15/h7,9H,3-6H2,1-2H3,(H,16,17,19)
InChIKeyVGVHFQMNKFXFDM-UHFFFAOYSA-N
MW355.25 g/mol
LogP3.92
Rot. Bonds7

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

5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione (PubChem CID 106481082) has the molecular formula C12H17BrF2N2OS and a molecular weight of 355.25 g/mol. Its IUPAC name is 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
PubChem CID106481082
Molecular FormulaC12H17BrF2N2OS
Molecular Weight355.25 g/mol
Exact Mass354.02
IUPAC Name5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCC(C)Cc1[nH]c(CCOCC(F)F)nc(=S)c1Br
InChIInChI=1S/C12H17BrF2N2OS/c1-7(2)5-8-11(13)12(19)17-10(16-8)3-4-18-6-9(14)15/h7,9H,3-6H2,1-2H3,(H,16,17,19)
InChIKeyVGVHFQMNKFXFDM-UHFFFAOYSA-N
XLogP3.92
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.25
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
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-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106479337
5-bromo-6-propyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106479375

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione (CID 106481082) is 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione is CC(C)Cc1[nH]c(CCOCC(F)F)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The InChIKey is VGVHFQMNKFXFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrF2N2OS/c1-7(2)5-8-11(13)12(19)17-10(16-8)3-4-18-6-9(14)15/h7,9H,3-6H2,1-2H3,(H,16,17,19).
What are the key properties of 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione has a molecular weight of 355.25 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106481082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).