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

C12H20N2O2S — CID 106477629

IUPAC6-(methoxymethyl)-2-(3-methoxypentan-3-yl)-1H-pyrimidine-4-thione
SMILESCCC(CC)(OC)c1nc(=S)cc(COC)[nH]1
InChIInChI=1S/C12H20N2O2S/c1-5-12(6-2,16-4)11-13-9(8-15-3)7-10(17)14-11/h7H,5-6,8H2,1-4H3,(H,13,14,17)
InChIKeyBGANDWHTOPMHLN-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.95
Rot. Bonds6

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

6-(methoxymethyl)-2-(3-methoxypentan-3-yl)-1H-pyrimidine-4-thione (PubChem CID 106477629) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 6-(methoxymethyl)-2-(3-methoxypentan-3-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(methoxymethyl)-2-(3-methoxypentan-3-yl)-1H-pyrimidine-4-thione
PubChem CID106477629
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name6-(methoxymethyl)-2-(3-methoxypentan-3-yl)-1H-pyrimidine-4-thione
SMILESCCC(CC)(OC)c1nc(=S)cc(COC)[nH]1
InChIInChI=1S/C12H20N2O2S/c1-5-12(6-2,16-4)11-13-9(8-15-3)7-10(17)14-11/h7H,5-6,8H2,1-4H3,(H,13,14,17)
InChIKeyBGANDWHTOPMHLN-UHFFFAOYSA-N
XLogP2.95
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.95
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-methoxypentan-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475091
2-(3-ethoxypentan-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475174
2-(3-methoxypentan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475345
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
6-ethyl-2-(3-methoxypentan-3-yl)-1H-pyrimidine-4-thione
CID 106476106

Frequently Asked Questions

What is the IUPAC name of 6-(methoxymethyl)-2-(3-methoxypentan-3-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(methoxymethyl)-2-(3-methoxypentan-3-yl)-1H-pyrimidine-4-thione (CID 106477629) is 6-(methoxymethyl)-2-(3-methoxypentan-3-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(methoxymethyl)-2-(3-methoxypentan-3-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(methoxymethyl)-2-(3-methoxypentan-3-yl)-1H-pyrimidine-4-thione is CCC(CC)(OC)c1nc(=S)cc(COC)[nH]1.
What is the InChIKey of 6-(methoxymethyl)-2-(3-methoxypentan-3-yl)-1H-pyrimidine-4-thione?
The InChIKey is BGANDWHTOPMHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-5-12(6-2,16-4)11-13-9(8-15-3)7-10(17)14-11/h7H,5-6,8H2,1-4H3,(H,13,14,17).
What are the key properties of 6-(methoxymethyl)-2-(3-methoxypentan-3-yl)-1H-pyrimidine-4-thione?
6-(methoxymethyl)-2-(3-methoxypentan-3-yl)-1H-pyrimidine-4-thione has a molecular weight of 256.37 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methoxymethyl)-2-(3-methoxypentan-3-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).