5-bromo-2-[2-(2-methoxyethoxy)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione

C11H17BrN2O3S — CID 106480569

IUPAC5-bromo-2-[2-(2-methoxyethoxy)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCCOCCc1nc(=S)c(Br)c(COC)[nH]1
InChIInChI=1S/C11H17BrN2O3S/c1-15-5-6-17-4-3-9-13-8(7-16-2)10(12)11(18)14-9/h3-7H2,1-2H3,(H,13,14,18)
InChIKeyVKEMLXPPELGAPO-UHFFFAOYSA-N
MW337.24 g/mol
LogP2.25
Rot. Bonds8

About 5-bromo-2-[2-(2-methoxyethoxy)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione

5-bromo-2-[2-(2-methoxyethoxy)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106480569) has the molecular formula C11H17BrN2O3S and a molecular weight of 337.24 g/mol. Its IUPAC name is 5-bromo-2-[2-(2-methoxyethoxy)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-[2-(2-methoxyethoxy)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106480569
Molecular FormulaC11H17BrN2O3S
Molecular Weight337.24 g/mol
Exact Mass336.01
IUPAC Name5-bromo-2-[2-(2-methoxyethoxy)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCCOCCc1nc(=S)c(Br)c(COC)[nH]1
InChIInChI=1S/C11H17BrN2O3S/c1-15-5-6-17-4-3-9-13-8(7-16-2)10(12)11(18)14-9/h3-7H2,1-2H3,(H,13,14,18)
InChIKeyVKEMLXPPELGAPO-UHFFFAOYSA-N
XLogP2.25
TPSA56.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(2-methoxyethoxy)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-[2-(2-methoxyethoxy)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106480569) is 5-bromo-2-[2-(2-methoxyethoxy)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-[2-(2-methoxyethoxy)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-[2-(2-methoxyethoxy)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione is COCCOCCc1nc(=S)c(Br)c(COC)[nH]1.
What is the InChIKey of 5-bromo-2-[2-(2-methoxyethoxy)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is VKEMLXPPELGAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O3S/c1-15-5-6-17-4-3-9-13-8(7-16-2)10(12)11(18)14-9/h3-7H2,1-2H3,(H,13,14,18).
What are the key properties of 5-bromo-2-[2-(2-methoxyethoxy)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione?
5-bromo-2-[2-(2-methoxyethoxy)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 337.24 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(2-methoxyethoxy)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).