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

C12H19BrN2O2S — CID 106480553

IUPAC5-bromo-2-(2-ethoxybutan-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCCOC(C)(CC)c1nc(=S)c(Br)c(COC)[nH]1
InChIInChI=1S/C12H19BrN2O2S/c1-5-12(3,17-6-2)11-14-8(7-16-4)9(13)10(18)15-11/h5-7H2,1-4H3,(H,14,15,18)
InChIKeyXGQMECHZWSUEIO-UHFFFAOYSA-N
MW335.27 g/mol
LogP3.71
Rot. Bonds6

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

5-bromo-2-(2-ethoxybutan-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106480553) has the molecular formula C12H19BrN2O2S and a molecular weight of 335.27 g/mol. Its IUPAC name is 5-bromo-2-(2-ethoxybutan-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(2-ethoxybutan-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106480553
Molecular FormulaC12H19BrN2O2S
Molecular Weight335.27 g/mol
Exact Mass334.04
IUPAC Name5-bromo-2-(2-ethoxybutan-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCCOC(C)(CC)c1nc(=S)c(Br)c(COC)[nH]1
InChIInChI=1S/C12H19BrN2O2S/c1-5-12(3,17-6-2)11-14-8(7-16-4)9(13)10(18)15-11/h5-7H2,1-4H3,(H,14,15,18)
InChIKeyXGQMECHZWSUEIO-UHFFFAOYSA-N
XLogP3.71
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 53.71
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-(2-ethoxybutan-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(2-ethoxybutan-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106480553) is 5-bromo-2-(2-ethoxybutan-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(2-ethoxybutan-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(2-ethoxybutan-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is CCOC(C)(CC)c1nc(=S)c(Br)c(COC)[nH]1.
What is the InChIKey of 5-bromo-2-(2-ethoxybutan-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is XGQMECHZWSUEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2S/c1-5-12(3,17-6-2)11-14-8(7-16-4)9(13)10(18)15-11/h5-7H2,1-4H3,(H,14,15,18).
What are the key properties of 5-bromo-2-(2-ethoxybutan-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
5-bromo-2-(2-ethoxybutan-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 335.27 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-ethoxybutan-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).