5-bromo-2-(4-methoxyoxan-4-yl)-6-methyl-1H-pyrimidine-4-thione

C11H15BrN2O2S — CID 106479040

IUPAC5-bromo-2-(4-methoxyoxan-4-yl)-6-methyl-1H-pyrimidine-4-thione
SMILESCOC1(c2nc(=S)c(Br)c(C)[nH]2)CCOCC1
InChIInChI=1S/C11H15BrN2O2S/c1-7-8(12)9(17)14-10(13-7)11(15-2)3-5-16-6-4-11/h3-6H2,1-2H3,(H,13,14,17)
InChIKeyBJDYIYAVIHBDAV-UHFFFAOYSA-N
MW319.22 g/mol
LogP2.86
Rot. Bonds2

About 5-bromo-2-(4-methoxyoxan-4-yl)-6-methyl-1H-pyrimidine-4-thione

5-bromo-2-(4-methoxyoxan-4-yl)-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106479040) has the molecular formula C11H15BrN2O2S and a molecular weight of 319.22 g/mol. Its IUPAC name is 5-bromo-2-(4-methoxyoxan-4-yl)-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(4-methoxyoxan-4-yl)-6-methyl-1H-pyrimidine-4-thione
PubChem CID106479040
Molecular FormulaC11H15BrN2O2S
Molecular Weight319.22 g/mol
Exact Mass318.00
IUPAC Name5-bromo-2-(4-methoxyoxan-4-yl)-6-methyl-1H-pyrimidine-4-thione
SMILESCOC1(c2nc(=S)c(Br)c(C)[nH]2)CCOCC1
InChIInChI=1S/C11H15BrN2O2S/c1-7-8(12)9(17)14-10(13-7)11(15-2)3-5-16-6-4-11/h3-6H2,1-2H3,(H,13,14,17)
InChIKeyBJDYIYAVIHBDAV-UHFFFAOYSA-N
XLogP2.86
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-methoxyoxan-4-yl)-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(4-methoxyoxan-4-yl)-6-methyl-1H-pyrimidine-4-thione (CID 106479040) is 5-bromo-2-(4-methoxyoxan-4-yl)-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(4-methoxyoxan-4-yl)-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(4-methoxyoxan-4-yl)-6-methyl-1H-pyrimidine-4-thione is COC1(c2nc(=S)c(Br)c(C)[nH]2)CCOCC1.
What is the InChIKey of 5-bromo-2-(4-methoxyoxan-4-yl)-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is BJDYIYAVIHBDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2S/c1-7-8(12)9(17)14-10(13-7)11(15-2)3-5-16-6-4-11/h3-6H2,1-2H3,(H,13,14,17).
What are the key properties of 5-bromo-2-(4-methoxyoxan-4-yl)-6-methyl-1H-pyrimidine-4-thione?
5-bromo-2-(4-methoxyoxan-4-yl)-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 319.22 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-methoxyoxan-4-yl)-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).