5-bromo-2-(3-ethyl-4-pyridinyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione

C13H14BrN3OS — CID 106480564

IUPAC5-bromo-2-(3-ethyl-4-pyridinyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCCc1cnccc1-c1nc(=S)c(Br)c(COC)[nH]1
InChIInChI=1S/C13H14BrN3OS/c1-3-8-6-15-5-4-9(8)12-16-10(7-18-2)11(14)13(19)17-12/h4-6H,3,7H2,1-2H3,(H,16,17,19)
InChIKeyYHUROXWSOQGSBD-UHFFFAOYSA-N
MW340.25 g/mol
LogP3.67
Rot. Bonds4

About 5-bromo-2-(3-ethyl-4-pyridinyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione

5-bromo-2-(3-ethyl-4-pyridinyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106480564) has the molecular formula C13H14BrN3OS and a molecular weight of 340.25 g/mol. Its IUPAC name is 5-bromo-2-(3-ethyl-4-pyridinyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(3-ethyl-4-pyridinyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106480564
Molecular FormulaC13H14BrN3OS
Molecular Weight340.25 g/mol
Exact Mass339.00
IUPAC Name5-bromo-2-(3-ethyl-4-pyridinyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCCc1cnccc1-c1nc(=S)c(Br)c(COC)[nH]1
InChIInChI=1S/C13H14BrN3OS/c1-3-8-6-15-5-4-9(8)12-16-10(7-18-2)11(14)13(19)17-12/h4-6H,3,7H2,1-2H3,(H,16,17,19)
InChIKeyYHUROXWSOQGSBD-UHFFFAOYSA-N
XLogP3.67
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 53.67
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-(3-ethyl-4-pyridinyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(3-ethyl-4-pyridinyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106480564) is 5-bromo-2-(3-ethyl-4-pyridinyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(3-ethyl-4-pyridinyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(3-ethyl-4-pyridinyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is CCc1cnccc1-c1nc(=S)c(Br)c(COC)[nH]1.
What is the InChIKey of 5-bromo-2-(3-ethyl-4-pyridinyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is YHUROXWSOQGSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3OS/c1-3-8-6-15-5-4-9(8)12-16-10(7-18-2)11(14)13(19)17-12/h4-6H,3,7H2,1-2H3,(H,16,17,19).
What are the key properties of 5-bromo-2-(3-ethyl-4-pyridinyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
5-bromo-2-(3-ethyl-4-pyridinyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 340.25 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-ethyl-4-pyridinyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).