2-(1-ethoxybutyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione

C12H20N2O2S — CID 106477751

IUPAC2-(1-ethoxybutyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCCCC(OCC)c1nc(=S)cc(COC)[nH]1
InChIInChI=1S/C12H20N2O2S/c1-4-6-10(16-5-2)12-13-9(8-15-3)7-11(17)14-12/h7,10H,4-6,8H2,1-3H3,(H,13,14,17)
InChIKeyFAOXWVCTUIQIEA-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.16
Rot. Bonds7

About 2-(1-ethoxybutyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione

2-(1-ethoxybutyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106477751) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 2-(1-ethoxybutyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1-ethoxybutyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106477751
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name2-(1-ethoxybutyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCCCC(OCC)c1nc(=S)cc(COC)[nH]1
InChIInChI=1S/C12H20N2O2S/c1-4-6-10(16-5-2)12-13-9(8-15-3)7-11(17)14-12/h7,10H,4-6,8H2,1-3H3,(H,13,14,17)
InChIKeyFAOXWVCTUIQIEA-UHFFFAOYSA-N
XLogP3.16
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Ethyl-6-methoxymethyl-pyrimidine-4-thiol
CID 94077049
2-(1-methoxybutyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475143
2-(1-ethoxybutyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475219
2-(1-ethoxybutyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475472
2-(1-ethoxyethyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475643
2-(1-ethoxypropyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475654
2-(1-methoxybutyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475657
2-[cyclopropyl(ethoxy)methyl]-6-methyl-1H-pyrimidine-4-thione
CID 106475690
2-(1-methoxypropyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475721
2-(1-ethoxybutyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475724
2-(1-ethoxy-2-methylpropyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475762
6-methyl-2-(oxolan-2-yl)-1H-pyrimidine-4-thione
CID 106475781

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxybutyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1-ethoxybutyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106477751) is 2-(1-ethoxybutyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1-ethoxybutyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1-ethoxybutyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is CCCC(OCC)c1nc(=S)cc(COC)[nH]1.
What is the InChIKey of 2-(1-ethoxybutyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is FAOXWVCTUIQIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-4-6-10(16-5-2)12-13-9(8-15-3)7-11(17)14-12/h7,10H,4-6,8H2,1-3H3,(H,13,14,17).
What are the key properties of 2-(1-ethoxybutyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
2-(1-ethoxybutyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 256.37 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxybutyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).