6-ethyl-2-(4-methoxyoxan-4-yl)-5-methyl-1H-pyrimidine-4-thione

C13H20N2O2S — CID 106478141

IUPAC6-ethyl-2-(4-methoxyoxan-4-yl)-5-methyl-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(C2(OC)CCOCC2)nc(=S)c1C
InChIInChI=1S/C13H20N2O2S/c1-4-10-9(2)11(18)15-12(14-10)13(16-3)5-7-17-8-6-13/h4-8H2,1-3H3,(H,14,15,18)
InChIKeyIMAVZBMVNVNYHX-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.66
Rot. Bonds3

About 6-ethyl-2-(4-methoxyoxan-4-yl)-5-methyl-1H-pyrimidine-4-thione

6-ethyl-2-(4-methoxyoxan-4-yl)-5-methyl-1H-pyrimidine-4-thione (PubChem CID 106478141) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 6-ethyl-2-(4-methoxyoxan-4-yl)-5-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-ethyl-2-(4-methoxyoxan-4-yl)-5-methyl-1H-pyrimidine-4-thione
PubChem CID106478141
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name6-ethyl-2-(4-methoxyoxan-4-yl)-5-methyl-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(C2(OC)CCOCC2)nc(=S)c1C
InChIInChI=1S/C13H20N2O2S/c1-4-10-9(2)11(18)15-12(14-10)13(16-3)5-7-17-8-6-13/h4-8H2,1-3H3,(H,14,15,18)
InChIKeyIMAVZBMVNVNYHX-UHFFFAOYSA-N
XLogP2.66
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.66
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 6-ethyl-2-(4-methoxyoxan-4-yl)-5-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 6-ethyl-2-(4-methoxyoxan-4-yl)-5-methyl-1H-pyrimidine-4-thione (CID 106478141) is 6-ethyl-2-(4-methoxyoxan-4-yl)-5-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-ethyl-2-(4-methoxyoxan-4-yl)-5-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-ethyl-2-(4-methoxyoxan-4-yl)-5-methyl-1H-pyrimidine-4-thione is CCc1[nH]c(C2(OC)CCOCC2)nc(=S)c1C.
What is the InChIKey of 6-ethyl-2-(4-methoxyoxan-4-yl)-5-methyl-1H-pyrimidine-4-thione?
The InChIKey is IMAVZBMVNVNYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-4-10-9(2)11(18)15-12(14-10)13(16-3)5-7-17-8-6-13/h4-8H2,1-3H3,(H,14,15,18).
What are the key properties of 6-ethyl-2-(4-methoxyoxan-4-yl)-5-methyl-1H-pyrimidine-4-thione?
6-ethyl-2-(4-methoxyoxan-4-yl)-5-methyl-1H-pyrimidine-4-thione has a molecular weight of 268.38 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-(4-methoxyoxan-4-yl)-5-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106478141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).