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

C14H22N2O2S — CID 106476993

IUPAC2-(4-ethoxyoxan-4-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
SMILESCCOC1(c2nc(=S)c(CC)c(C)[nH]2)CCOCC1
InChIInChI=1S/C14H22N2O2S/c1-4-11-10(3)15-13(16-12(11)19)14(18-5-2)6-8-17-9-7-14/h4-9H2,1-3H3,(H,15,16,19)
InChIKeyLIWATXGGHLFMHC-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.05
Rot. Bonds4

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

2-(4-ethoxyoxan-4-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106476993) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-(4-ethoxyoxan-4-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(4-ethoxyoxan-4-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
PubChem CID106476993
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name2-(4-ethoxyoxan-4-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
SMILESCCOC1(c2nc(=S)c(CC)c(C)[nH]2)CCOCC1
InChIInChI=1S/C14H22N2O2S/c1-4-11-10(3)15-13(16-12(11)19)14(18-5-2)6-8-17-9-7-14/h4-9H2,1-3H3,(H,15,16,19)
InChIKeyLIWATXGGHLFMHC-UHFFFAOYSA-N
XLogP3.05
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.05
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
2-(4-methoxyoxan-4-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476640
2-(3-ethoxypentan-3-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476707
2-(4-ethoxyoxan-4-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476743
5-ethyl-6-methyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione
CID 106476858

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyoxan-4-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(4-ethoxyoxan-4-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione (CID 106476993) is 2-(4-ethoxyoxan-4-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(4-ethoxyoxan-4-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(4-ethoxyoxan-4-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione is CCOC1(c2nc(=S)c(CC)c(C)[nH]2)CCOCC1.
What is the InChIKey of 2-(4-ethoxyoxan-4-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is LIWATXGGHLFMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-4-11-10(3)15-13(16-12(11)19)14(18-5-2)6-8-17-9-7-14/h4-9H2,1-3H3,(H,15,16,19).
What are the key properties of 2-(4-ethoxyoxan-4-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
2-(4-ethoxyoxan-4-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 282.41 g/mol, XLogP of 3.05, 4 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-ethyl-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).