5-bromo-2-(2-methoxybutan-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione

C11H17BrN2O2S — CID 106480645

IUPAC5-bromo-2-(2-methoxybutan-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCCC(C)(OC)c1nc(=S)c(Br)c(COC)[nH]1
InChIInChI=1S/C11H17BrN2O2S/c1-5-11(2,16-4)10-13-7(6-15-3)8(12)9(17)14-10/h5-6H2,1-4H3,(H,13,14,17)
InChIKeyXIJZTMZOAGGLCW-UHFFFAOYSA-N
MW321.24 g/mol
LogP3.32
Rot. Bonds5

About 5-bromo-2-(2-methoxybutan-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione

5-bromo-2-(2-methoxybutan-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106480645) has the molecular formula C11H17BrN2O2S and a molecular weight of 321.24 g/mol. Its IUPAC name is 5-bromo-2-(2-methoxybutan-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(2-methoxybutan-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106480645
Molecular FormulaC11H17BrN2O2S
Molecular Weight321.24 g/mol
Exact Mass320.02
IUPAC Name5-bromo-2-(2-methoxybutan-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCCC(C)(OC)c1nc(=S)c(Br)c(COC)[nH]1
InChIInChI=1S/C11H17BrN2O2S/c1-5-11(2,16-4)10-13-7(6-15-3)8(12)9(17)14-10/h5-6H2,1-4H3,(H,13,14,17)
InChIKeyXIJZTMZOAGGLCW-UHFFFAOYSA-N
XLogP3.32
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 53.32
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

5-bromo-2-ethyl-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480655
5-bromo-2-(methoxymethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479467
5-bromo-6-(methoxymethyl)-2-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106480689
2-(2-ethoxybutan-2-yl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106478129
5-bromo-6-(methoxymethyl)-2-morpholin-4-yl-1H-pyrimidine-4-thione
CID 106480579
5-bromo-2-(3-bromophenyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480613
5-bromo-2-(ethoxymethyl)-6-ethyl-1H-pyrimidine-4-thione
CID 106479898
5-bromo-6-(methoxymethyl)-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione
CID 106480604
5-bromo-2-(2,6-dimethyl-4-pyridinyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 107505170
5-bromo-6-(methoxymethyl)-2-[methoxy(phenyl)methyl]-1H-pyrimidine-4-thione
CID 106480528
5-bromo-4-cyclopropyl-2-(2-methoxybutan-2-yl)-1H-pyrimidin-6-one
CID 136964065
5-bromo-2-(2-methoxypropan-2-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106479141

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-methoxybutan-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(2-methoxybutan-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106480645) is 5-bromo-2-(2-methoxybutan-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(2-methoxybutan-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(2-methoxybutan-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is CCC(C)(OC)c1nc(=S)c(Br)c(COC)[nH]1.
What is the InChIKey of 5-bromo-2-(2-methoxybutan-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is XIJZTMZOAGGLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O2S/c1-5-11(2,16-4)10-13-7(6-15-3)8(12)9(17)14-10/h5-6H2,1-4H3,(H,13,14,17).
What are the key properties of 5-bromo-2-(2-methoxybutan-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
5-bromo-2-(2-methoxybutan-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 321.24 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-methoxybutan-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).