5-bromo-6-methyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione

C11H15BrN2OS — CID 106478994

IUPAC5-bromo-6-methyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CC2CCCCO2)nc(=S)c1Br
InChIInChI=1S/C11H15BrN2OS/c1-7-10(12)11(16)14-9(13-7)6-8-4-2-3-5-15-8/h8H,2-6H2,1H3,(H,13,14,16)
InChIKeyHEAUMHLXOAFBFY-UHFFFAOYSA-N
MW303.23 g/mol
LogP3.32
Rot. Bonds2

About 5-bromo-6-methyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione

5-bromo-6-methyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione (PubChem CID 106478994) has the molecular formula C11H15BrN2OS and a molecular weight of 303.23 g/mol. Its IUPAC name is 5-bromo-6-methyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-methyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
PubChem CID106478994
Molecular FormulaC11H15BrN2OS
Molecular Weight303.23 g/mol
Exact Mass302.01
IUPAC Name5-bromo-6-methyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CC2CCCCO2)nc(=S)c1Br
InChIInChI=1S/C11H15BrN2OS/c1-7-10(12)11(16)14-9(13-7)6-8-4-2-3-5-15-8/h8H,2-6H2,1H3,(H,13,14,16)
InChIKeyHEAUMHLXOAFBFY-UHFFFAOYSA-N
XLogP3.32
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 53.32
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

6-methyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106475573
5,6-dimethyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106476597
6-ethyl-5-methyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106478102
5-bromo-6-methyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106479051
5-bromo-2-(oxan-2-ylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479251
5-bromo-6-tert-butyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106479518
5-bromo-6-ethyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106479752
5-bromo-6-ethyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106479802
5-bromo-2-(oxan-2-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480016
5-bromo-6-cyclopropyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106480272
5-bromo-2-(oxan-2-ylmethyl)-1H-pyrimidine-6-thione
CID 106480784
5-bromo-6-(2-methylpropyl)-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106481051

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-methyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione (CID 106478994) is 5-bromo-6-methyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-methyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-methyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione is Cc1[nH]c(CC2CCCCO2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-methyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione?
The InChIKey is HEAUMHLXOAFBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2OS/c1-7-10(12)11(16)14-9(13-7)6-8-4-2-3-5-15-8/h8H,2-6H2,1H3,(H,13,14,16).
What are the key properties of 5-bromo-6-methyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione?
5-bromo-6-methyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione has a molecular weight of 303.23 g/mol, XLogP of 3.32, 2 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-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106478994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).