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

C12H20BrN3OS — CID 106480610

IUPAC5-bromo-2-[2-(diethylamino)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCCN(CC)CCc1nc(=S)c(Br)c(COC)[nH]1
InChIInChI=1S/C12H20BrN3OS/c1-4-16(5-2)7-6-10-14-9(8-17-3)11(13)12(18)15-10/h4-8H2,1-3H3,(H,14,15,18)
InChIKeyVWGXTIJSUGKTJS-UHFFFAOYSA-N
MW334.28 g/mol
LogP2.93
Rot. Bonds7

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

5-bromo-2-[2-(diethylamino)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106480610) has the molecular formula C12H20BrN3OS and a molecular weight of 334.28 g/mol. Its IUPAC name is 5-bromo-2-[2-(diethylamino)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-[2-(diethylamino)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106480610
Molecular FormulaC12H20BrN3OS
Molecular Weight334.28 g/mol
Exact Mass333.05
IUPAC Name5-bromo-2-[2-(diethylamino)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCCN(CC)CCc1nc(=S)c(Br)c(COC)[nH]1
InChIInChI=1S/C12H20BrN3OS/c1-4-16(5-2)7-6-10-14-9(8-17-3)11(13)12(18)15-10/h4-8H2,1-3H3,(H,14,15,18)
InChIKeyVWGXTIJSUGKTJS-UHFFFAOYSA-N
XLogP2.93
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 52.93
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-(diethylamino)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-[2-(diethylamino)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106480610) is 5-bromo-2-[2-(diethylamino)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-[2-(diethylamino)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-[2-(diethylamino)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione is CCN(CC)CCc1nc(=S)c(Br)c(COC)[nH]1.
What is the InChIKey of 5-bromo-2-[2-(diethylamino)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is VWGXTIJSUGKTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3OS/c1-4-16(5-2)7-6-10-14-9(8-17-3)11(13)12(18)15-10/h4-8H2,1-3H3,(H,14,15,18).
What are the key properties of 5-bromo-2-[2-(diethylamino)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione?
5-bromo-2-[2-(diethylamino)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 334.28 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(diethylamino)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).