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

C11H13BrN2OS — CID 106478985

IUPAC5-bromo-6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CC3CCC2O3)nc(=S)c1Br
InChIInChI=1S/C11H13BrN2OS/c1-5-9(12)11(16)14-10(13-5)7-4-6-2-3-8(7)15-6/h6-8H,2-4H2,1H3,(H,13,14,16)
InChIKeySGLLTCZZVLRKSC-UHFFFAOYSA-N
MW301.21 g/mol
LogP3.25
Rot. Bonds1

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

5-bromo-6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106478985) has the molecular formula C11H13BrN2OS and a molecular weight of 301.21 g/mol. Its IUPAC name is 5-bromo-6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
PubChem CID106478985
Molecular FormulaC11H13BrN2OS
Molecular Weight301.21 g/mol
Exact Mass299.99
IUPAC Name5-bromo-6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CC3CCC2O3)nc(=S)c1Br
InChIInChI=1S/C11H13BrN2OS/c1-5-9(12)11(16)14-10(13-5)7-4-6-2-3-8(7)15-6/h6-8H,2-4H2,1H3,(H,13,14,16)
InChIKeySGLLTCZZVLRKSC-UHFFFAOYSA-N
XLogP3.25
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.21
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475311
6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
CID 106475562
6-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
CID 106476064
5,6-dimethyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
CID 106476588
6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477843
6-ethyl-5-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
CID 106478094
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-6-cyclopropyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
CID 106480262
5-bromo-6-(methoxymethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
CID 106480519
5-bromo-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-6-thione
CID 106480774

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione (CID 106478985) is 5-bromo-6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione is Cc1[nH]c(C2CC3CCC2O3)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is SGLLTCZZVLRKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2OS/c1-5-9(12)11(16)14-10(13-5)7-4-6-2-3-8(7)15-6/h6-8H,2-4H2,1H3,(H,13,14,16).
What are the key properties of 5-bromo-6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione?
5-bromo-6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 301.21 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106478985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).