2-(4-ethoxyoxan-4-yl)-5,6-dimethyl-1H-pyrimidine-4-thione

C13H20N2O2S — CID 106476743

IUPAC2-(4-ethoxyoxan-4-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCCOC1(c2nc(=S)c(C)c(C)[nH]2)CCOCC1
InChIInChI=1S/C13H20N2O2S/c1-4-17-13(5-7-16-8-6-13)12-14-10(3)9(2)11(18)15-12/h4-8H2,1-3H3,(H,14,15,18)
InChIKeyYEWXTSZLBTXLFF-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.80
Rot. Bonds3

About 2-(4-ethoxyoxan-4-yl)-5,6-dimethyl-1H-pyrimidine-4-thione

2-(4-ethoxyoxan-4-yl)-5,6-dimethyl-1H-pyrimidine-4-thione (PubChem CID 106476743) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-(4-ethoxyoxan-4-yl)-5,6-dimethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(4-ethoxyoxan-4-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
PubChem CID106476743
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name2-(4-ethoxyoxan-4-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCCOC1(c2nc(=S)c(C)c(C)[nH]2)CCOCC1
InChIInChI=1S/C13H20N2O2S/c1-4-17-13(5-7-16-8-6-13)12-14-10(3)9(2)11(18)15-12/h4-8H2,1-3H3,(H,14,15,18)
InChIKeyYEWXTSZLBTXLFF-UHFFFAOYSA-N
XLogP2.80
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 ≤ 52.80
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-(4-methoxyoxan-4-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475102
2-(4-ethoxyoxan-4-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475215
2-(4-methoxyoxan-4-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475358
2-(4-ethoxyoxan-4-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475469
2-(4-methoxyoxan-4-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106475618
2-(4-ethoxyoxan-4-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106475720
6-tert-butyl-2-(4-methoxyoxan-4-yl)-1H-pyrimidine-4-thione
CID 106475864
6-tert-butyl-2-(4-ethoxyoxan-4-yl)-1H-pyrimidine-4-thione
CID 106475975
5,6-dimethyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione
CID 106476621
2-(2-ethoxybutan-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476628
2-(3-methoxypentan-3-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476629
2-(4-methoxyoxan-4-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476640

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyoxan-4-yl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(4-ethoxyoxan-4-yl)-5,6-dimethyl-1H-pyrimidine-4-thione (CID 106476743) is 2-(4-ethoxyoxan-4-yl)-5,6-dimethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(4-ethoxyoxan-4-yl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(4-ethoxyoxan-4-yl)-5,6-dimethyl-1H-pyrimidine-4-thione is CCOC1(c2nc(=S)c(C)c(C)[nH]2)CCOCC1.
What is the InChIKey of 2-(4-ethoxyoxan-4-yl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The InChIKey is YEWXTSZLBTXLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-4-17-13(5-7-16-8-6-13)12-14-10(3)9(2)11(18)15-12/h4-8H2,1-3H3,(H,14,15,18).
What are the key properties of 2-(4-ethoxyoxan-4-yl)-5,6-dimethyl-1H-pyrimidine-4-thione?
2-(4-ethoxyoxan-4-yl)-5,6-dimethyl-1H-pyrimidine-4-thione has a molecular weight of 268.38 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyoxan-4-yl)-5,6-dimethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).