5-bromo-6-(methoxymethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione

C12H15BrN2O2S — CID 106480519

IUPAC5-bromo-6-(methoxymethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(C2CC3CCC2O3)nc(=S)c1Br
InChIInChI=1S/C12H15BrN2O2S/c1-16-5-8-10(13)12(18)15-11(14-8)7-4-6-2-3-9(7)17-6/h6-7,9H,2-5H2,1H3,(H,14,15,18)
InChIKeyOIJXJETYQKTRLE-UHFFFAOYSA-N
MW331.24 g/mol
LogP3.08
Rot. Bonds3

About 5-bromo-6-(methoxymethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione

5-bromo-6-(methoxymethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106480519) has the molecular formula C12H15BrN2O2S and a molecular weight of 331.24 g/mol. Its IUPAC name is 5-bromo-6-(methoxymethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-(methoxymethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
PubChem CID106480519
Molecular FormulaC12H15BrN2O2S
Molecular Weight331.24 g/mol
Exact Mass330.00
IUPAC Name5-bromo-6-(methoxymethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(C2CC3CCC2O3)nc(=S)c1Br
InChIInChI=1S/C12H15BrN2O2S/c1-16-5-8-10(13)12(18)15-11(14-8)7-4-6-2-3-9(7)17-6/h6-7,9H,2-5H2,1H3,(H,14,15,18)
InChIKeyOIJXJETYQKTRLE-UHFFFAOYSA-N
XLogP3.08
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(methoxymethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
CID 106477593
5-bromo-6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
CID 106478985
5-bromo-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106479241
5-bromo-6-tert-butyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
CID 106479507
5-bromo-6-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
CID 106479743
5-bromo-2-[cyclohexyl(ethoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480567
5-bromo-2-[cyclohexyl(methoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480725
5-bromo-6-(2-methylpropyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
CID 106481041
5-bromo-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 113839590
5-bromo-4-(methoxymethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidin-6-one
CID 136256953

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(methoxymethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-(methoxymethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione (CID 106480519) is 5-bromo-6-(methoxymethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-(methoxymethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-(methoxymethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione is COCc1[nH]c(C2CC3CCC2O3)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-(methoxymethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is OIJXJETYQKTRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2S/c1-16-5-8-10(13)12(18)15-11(14-8)7-4-6-2-3-9(7)17-6/h6-7,9H,2-5H2,1H3,(H,14,15,18).
What are the key properties of 5-bromo-6-(methoxymethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione?
5-bromo-6-(methoxymethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 331.24 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(methoxymethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).