2-(3-ethoxypentan-3-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione

C13H22N2O2S — CID 106477709

IUPAC2-(3-ethoxypentan-3-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCCOC(CC)(CC)c1nc(=S)cc(COC)[nH]1
InChIInChI=1S/C13H22N2O2S/c1-5-13(6-2,17-7-3)12-14-10(9-16-4)8-11(18)15-12/h8H,5-7,9H2,1-4H3,(H,14,15,18)
InChIKeyWLVYPKOXIAOHRR-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.34
Rot. Bonds7

About 2-(3-ethoxypentan-3-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione

2-(3-ethoxypentan-3-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106477709) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 2-(3-ethoxypentan-3-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3-ethoxypentan-3-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106477709
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name2-(3-ethoxypentan-3-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCCOC(CC)(CC)c1nc(=S)cc(COC)[nH]1
InChIInChI=1S/C13H22N2O2S/c1-5-13(6-2,17-7-3)12-14-10(9-16-4)8-11(18)15-12/h8H,5-7,9H2,1-4H3,(H,14,15,18)
InChIKeyWLVYPKOXIAOHRR-UHFFFAOYSA-N
XLogP3.34
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.34
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-(3-ethoxypentan-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475174
2-(3-ethoxypentan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475428
2-(2-ethoxybutan-2-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106475603
2-(3-methoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106475604
2-(4-methoxyoxan-4-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106475618
2-(3-ethoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106475683
2-(2-ethoxypropan-2-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106475688
2-(2-methoxybutan-2-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106475689
2-(4-ethoxyoxan-4-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106475720
2-(1-ethoxy-2-methylpropyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475762
2-(2-ethoxybutan-2-yl)-6-ethyl-1H-pyrimidine-4-thione
CID 106476105
6-ethyl-2-(3-methoxypentan-3-yl)-1H-pyrimidine-4-thione
CID 106476106

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypentan-3-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-(3-ethoxypentan-3-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106477709) is 2-(3-ethoxypentan-3-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(3-ethoxypentan-3-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(3-ethoxypentan-3-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is CCOC(CC)(CC)c1nc(=S)cc(COC)[nH]1.
What is the InChIKey of 2-(3-ethoxypentan-3-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is WLVYPKOXIAOHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-5-13(6-2,17-7-3)12-14-10(9-16-4)8-11(18)15-12/h8H,5-7,9H2,1-4H3,(H,14,15,18).
What are the key properties of 2-(3-ethoxypentan-3-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
2-(3-ethoxypentan-3-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 270.40 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypentan-3-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).