5-bromo-6-(methoxymethyl)-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione

C11H16BrN3OS2 — CID 106480531

IUPAC5-bromo-6-(methoxymethyl)-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(C2CSCCN2C)nc(=S)c1Br
InChIInChI=1S/C11H16BrN3OS2/c1-15-3-4-18-6-8(15)10-13-7(5-16-2)9(12)11(17)14-10/h8H,3-6H2,1-2H3,(H,13,14,17)
InChIKeyCGSOMQHLLWOKGV-UHFFFAOYSA-N
MW350.31 g/mol
LogP2.77
Rot. Bonds3

About 5-bromo-6-(methoxymethyl)-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione

5-bromo-6-(methoxymethyl)-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione (PubChem CID 106480531) has the molecular formula C11H16BrN3OS2 and a molecular weight of 350.31 g/mol. Its IUPAC name is 5-bromo-6-(methoxymethyl)-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-(methoxymethyl)-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione
PubChem CID106480531
Molecular FormulaC11H16BrN3OS2
Molecular Weight350.31 g/mol
Exact Mass348.99
IUPAC Name5-bromo-6-(methoxymethyl)-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(C2CSCCN2C)nc(=S)c1Br
InChIInChI=1S/C11H16BrN3OS2/c1-15-3-4-18-6-8(15)10-13-7(5-16-2)9(12)11(17)14-10/h8H,3-6H2,1-2H3,(H,13,14,17)
InChIKeyCGSOMQHLLWOKGV-UHFFFAOYSA-N
XLogP2.77
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.31
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-6-(methoxymethyl)-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-(methoxymethyl)-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione (CID 106480531) is 5-bromo-6-(methoxymethyl)-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-(methoxymethyl)-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-(methoxymethyl)-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione is COCc1[nH]c(C2CSCCN2C)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-(methoxymethyl)-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione?
The InChIKey is CGSOMQHLLWOKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3OS2/c1-15-3-4-18-6-8(15)10-13-7(5-16-2)9(12)11(17)14-10/h8H,3-6H2,1-2H3,(H,13,14,17).
What are the key properties of 5-bromo-6-(methoxymethyl)-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione?
5-bromo-6-(methoxymethyl)-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione has a molecular weight of 350.31 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(methoxymethyl)-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).